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zn?2IhyT4BJ<+EkKKTyL|Xb)e*^uz$DJPgx7O&bM3<*_CORHk8ik|ViHS=RXk5$dA> zkQX;y`GnGV+a(qH#?ZqCOWE=2NOQ;cW4cXco`T*uvPa!VJr= z-g*{t7^~j88Lo8oR{E_hJ>&iu= z-X-)aFfd>(b%Pt;*Xx+lkH2++4=Tu{vc|R~q0a`&SF=f_1rRgXOYcqlMUI!;8z?Wc zvb+YDv}?01*pQ1X0*^)$vf2$c?6MzQbKTjwZU(bB^2CI19QO&fKbk?w090uf`Y=aT zDhuKLY!=#@V4=KtB6G|7L?KT4Ae&nNdcryBLsM!3HW z`Y(*Pput0Ty55NnR2y@(=wQ9kfEEqiXdJsb%r(2U$*9_i>NC~-(D|V~KN>x&BVNEt zZP2pq~fcuqq@ali8f zo^w(+c<^`fZtm#ax+uE^1W*AxFlARUfeJ8Y*kL>wn>JR+kG&uIC_&7a*{1SGB8Hk7 zQZPk^6xpm1+n*Z(`kgy2S4q68c%@kaYdvA-k(a_C>V1ZF_6tGzOKlveRg{AA*dw<7 zA{ZX@p6@P**9Ji4kvb4i`9}QT9srd`6k9-L=8FrpDt&(d$S#*W{~m~PT9w|%_@*=l z^wEtOk@Pz

 @@ -282,8 +286,16 @@

tcutilityModule contents -
  • tcutility.atom_data_info package @@ -289,37 +293,37 @@

    SubpackagesVDDCharge

  • tcutility.analysis.vdd.manager module
  • Module contents
    • diff --git a/docs/_build/html/api/tcutility.analysis.vdd.html b/docs/_build/html/api/tcutility.analysis.vdd.html index bc708550..4f4c4c7a 100644 --- a/docs/_build/html/api/tcutility.analysis.vdd.html +++ b/docs/_build/html/api/tcutility.analysis.vdd.html @@ -29,6 +29,8 @@ + + @@ -38,6 +40,8 @@ + + @@ -212,7 +216,7 @@
  • tcutility.analysis.vibration package
    • -
  • tcutility.atom_data_info package
    • +
  • tcutility.job package
  • tcutility.results package
  • tcutility.typing package
    • @@ -303,11 +307,6 @@

    Submodulesatom_symbol: str#
    -
    -
    -change_unit(ratio: float)[source]#
    -
    -
    charge: float#
    @@ -318,26 +317,66 @@

    Submodulesfrag_index: int#

    +
    +
    +change_unit(ratio: float)[source]#
    +
    +

    tcutility.analysis.vdd.manager module#

    +
    +
    +change_unit_decorator(func)[source]#
    +
    + +
    +
    +create_vdd_charge_manager(results: Result) → VDDChargeManager[source]#
    +

    Create a VDDChargeManager from a Result object.

    +
    +
    class VDDChargeManager(vdd_charges: Dict[str, List[VDDCharge]], is_fragment_calculation: bool, calc_dir: Path, mol_charge: int)[source]#

    Bases: object

    Class to manage the VDD charges. It can be used to print the VDD charges in a nice table and write them to a text file or excel file.

    +
    +
    +vdd_charges: Dict[str, List[VDDCharge]]#
    +
    + +
    +
    +is_fragment_calculation: bool#
    +
    +
    calc_dir: Path#
    -
    -
    -change_unit(new_unit: str) → None[source]#
    -

    Change the unit of the VDD charges. Available units are “me” (mili-electrons) and “e” (electrons).

    -
    +
    +
    +mol_charge: int#
    +
    + +
    +
    +name: str#
    +
    + +
    +
    +unit: str#
    +
    + +
    +
    +irreps: List[str]#
    +
    @@ -346,75 +385,51 @@

    Submodules -
    -get_summed_vdd_charges(irreps: Sequence[str] | None = None) → Dict[str, Dict[str, float]][source]#
    -

    Get the summed VDD charges per fragment for the specified unit ([me] or [e]).

    -

    - -
    -
    -get_summed_vdd_charges_dataframe() → DataFrame[source]#
    -

    Get the summed VDD charges as a pandas DataFrame in a specified unit ([me] or [e]).

    +
    +change_unit(new_unit: str) → None[source]#
    +

    Change the unit of the VDD charges. Available units are “me” (mili-electrons) and “e” (electrons).

    -
    -
    -get_summed_vdd_charges_table() → str[source]#
    -
    -
    get_vdd_charges() → Dict[str, List[VDDCharge]][source]#

    Get the VDD charges in the specified unit ([me] or [e]).

    +
    +
    +get_summed_vdd_charges(irreps: Sequence[str] | None = None) → Dict[str, Dict[str, float]][source]#
    +

    Get the summed VDD charges per fragment for the specified unit ([me] or [e]).

    +
    +
    get_vdd_charges_dataframe() → DataFrame[source]#

    Get the VDD charges as a pandas DataFrame in a specified unit ([me] or [e]).

    +
    +
    +get_summed_vdd_charges_dataframe() → DataFrame[source]#
    +

    Get the summed VDD charges as a pandas DataFrame in a specified unit ([me] or [e]).

    +
    +
    get_vdd_charges_table() → str[source]#
    -
    -
    -irreps: List[str]#
    -
    - -
    -
    -is_fragment_calculation: bool#
    -
    - -
    -
    -mol_charge: int#
    -
    - -
    -
    -name: str#
    +
    +
    +get_summed_vdd_charges_table() → str[source]#
    -
    -plot_vdd_charges_per_atom(output_file: str | Path | None = None, unit: str = 'me') → None[source]#
    -

    Plot the VDD charges as a bar graph for each irrep.

    +
    +static write_to_txt(output_dir: str | Path, managers: VDDChargeManager | Sequence[VDDChargeManager], unit: str = 'me') → None[source]#
    +

    Write the VDD charges to a text file. It is a static method because multiple managers can be written to the same file.

    -
    -
    -unit: str#
    -
    - -
    -
    -vdd_charges: Dict[str, List[VDDCharge]]#
    -
    -
    write_to_excel(output_file: str | Path | None = None) → None[source]#
    @@ -422,22 +437,11 @@

    Submodules -
    -static write_to_txt(output_dir: str | Path, managers: VDDChargeManager | Sequence[VDDChargeManager], unit: str = 'me') → None[source]#
    -

    Write the VDD charges to a text file. It is a static method because multiple managers can be written to the same file.

    -

    - +
    +plot_vdd_charges_per_atom(output_file: str | Path | None = None, unit: str = 'me') → None[source]#
    +

    Plot the VDD charges as a bar graph for each irrep.

    -
    -
    -change_unit_decorator(func)[source]#
    -
    - -
    -
    -create_vdd_charge_manager(results: Result) → VDDChargeManager[source]#
    -

    Create a VDDChargeManager from a Result object.

    @@ -497,37 +501,37 @@

    SubmodulesVDDCharge
  • tcutility.analysis.vdd.manager module
  • Module contents
    • diff --git a/docs/_build/html/api/tcutility.analysis.vibration.html b/docs/_build/html/api/tcutility.analysis.vibration.html index 04f01882..900b2f5b 100644 --- a/docs/_build/html/api/tcutility.analysis.vibration.html +++ b/docs/_build/html/api/tcutility.analysis.vibration.html @@ -29,6 +29,8 @@ + + @@ -38,12 +40,14 @@ + + - + @@ -212,7 +216,7 @@
  • tcutility.analysis.vibration package
    • -
  • tcutility.atom_data_info package
    • +
  • tcutility.job package
  • tcutility.results package
  • tcutility.typing package
    • @@ -380,11 +384,11 @@

    Submodules

    next

    -

    tcutility.atom_data_info package

    +

    tcutility.job package

     diff --git a/docs/_build/html/api/tcutility.atom_data_info.html b/docs/_build/html/api/tcutility.atom_data_info.html index 0fe12169..bebbd1d3 100644 --- a/docs/_build/html/api/tcutility.atom_data_info.html +++ b/docs/_build/html/api/tcutility.atom_data_info.html @@ -29,6 +29,8 @@ + + @@ -38,13 +40,13 @@ + + - - @@ -182,7 +184,9 @@ -
    + + +
    @@ -200,28 +204,6 @@
    -
    -
    -
    -
    -
    @@ -254,12 +236,6 @@ - -
  • tcutility
    • - - -
  • tcutility package
    • -
  • tcutility.at...
    • @@ -279,8 +255,8 @@

    tcutility.atom_data_info package#

    -
    -

    Module contents#

    +
    +

    Module contents#

    @@ -294,24 +270,6 @@

    tcutility.atom_data_info package
    - - -
    -

    previous

    -

    tcutility.analysis.vibration package

    -
    -     - -
    -

    next

    -

    tcutility.results package

    -
    - -
    @@ -330,7 +288,7 @@

    tcutility.atom_data_info package

    diff --git a/docs/_build/html/api/tcutility.html b/docs/_build/html/api/tcutility.html index a9ff1427..34f9cc23 100644 --- a/docs/_build/html/api/tcutility.html +++ b/docs/_build/html/api/tcutility.html @@ -29,6 +29,8 @@ + + @@ -38,6 +40,9 @@ + + + @@ -212,7 +217,7 @@
  • tcutility.analysis.vibration package
    • -
  • tcutility.atom_data_info package
    • +
  • tcutility.job package
  • tcutility.results package
  • tcutility.typing package
    • @@ -300,28 +305,137 @@

    SubpackagesModule contents -
  • tcutility.atom_data_info package
      -
    • Module contents
      • +
    • tcutility.job package
    • tcutility.results package
      • @@ -341,25 +455,25 @@

      Subpackagestcutility.results.orca module
    • tcutility.results.result module @@ -383,35 +497,25 @@

      Subpackages

      Submodules#

      -
      -

      tcutility.atom_data module#

      -
      -
      -color(element)[source]#
      -
      - +
      +

      tcutility.cache module#

      -
      -parse_element(val)[source]#
      -

      Parse a str or int to an atom number.

      +
      +timed_cache(delay: float)[source]#
      +

      Decorator that creates a timed cache for the function or method. +This cache will expire after a chosen amount of time.

      Parameters:
      -

      val – Element name, symbol or atom number.

      -
      -
      Returns:
      -

      Atom number corresponding to val.

      +

      delay – the expiry time for the function cache.

      -

      Examples

      -

      parse_element(‘Hydrogen’) == 1 -parse_element(‘C’) == 6 -parse_element(23) == 23

      -
      -radius(element)[source]#
      -
      +
      +cache(func)[source]#
      +

      Function decorator that stores results from previous calls to the function or method.

      +
      @@ -419,23 +523,6 @@

      Submodules

      tcutility.formula module#

      -
      -
      -molecule(molecule: str | Molecule, mode: str = 'unicode') → str[source]#
      -

      Parse and return a string containing a molecular formula that will show up properly in LaTeX or HTML.

      -
      -
      Parameters:
      -
        -

      • molecule – plams.Molecule object or a string that contains the molecular formula to be parsed. It can be either single molecule or a reaction. Molecules should be separated by ‘+’ or ‘->’.

        • -

      • mode – the formatter to convert the string to. Should be ‘unicode’, ‘html’, ‘latex’.

        • -
      -
      -
      Returns:
      -

      A string that is formatted to be rendered nicely in either HTML or LaTeX.

      -
      -
      -
      -
      parse_molecule(molecule: Molecule) → str[source]#
      @@ -450,76 +537,55 @@

      Submodules -

      tcutility.geometry module#

      -
      -
      -class KabschTransform(X: ndarray, Y: ndarray)[source]#
      -

      Bases: Transform

      -
      -
      -
      -RMSD(X: ndarray, Y: ndarray, axis: int | None = None, use_kabsch: bool = True) → float[source]#
      -

      Calculate Root Mean Squared Deviations between two sets of points X and Y. -By default Kabsch’ algorithm is used to align the sets of points prior to calculating the RMSD. -Optionally the axis can be given to calculate the RMSD along different axes.

      -

      RMSD is given as

      -
      -

      $$ frac{1}{N}sqrt{sum_i^N (X_i - Y_i)^2} $$

      -
      +
      +molecule(molecule: str | Molecule, mode: str = 'unicode') → str[source]#
      +

      Parse and return a string containing a molecular formula that will show up properly in LaTeX or HTML.

      Parameters:
        -

      • X – Arrays to compare. They should have the same shape.

        • -

      • Y – Arrays to compare. They should have the same shape.

        • -

      • axis – Axis to compare. Defaults to None.

        • -

      • use_kabsch – Whether to use Kabsch’ algorithm to align X and Y before calculating the RMSD. Defaults to True.

        • +

      • molecule – plams.Molecule object or a string that contains the molecular formula to be parsed. It can be either single molecule or a reaction. Molecules should be separated by ‘+’ or ‘->’.

        • +

      • mode – the formatter to convert the string to. Should be ‘unicode’, ‘html’, ‘latex’.

      Returns:
      -

      RMSD in the units of X and Y.

      +

      A string that is formatted to be rendered nicely in either HTML or LaTeX.

      +

      +
      +

      tcutility.geometry module#

      -class Transform(R: ndarray = None, T: ndarray = None, S: ndarray = None)[source]#
      +class Transform[source]#

      Bases: object

      +

      Transformation matrix that handles rotation, translation and scaling of sets of 3D coordinates.

      +

      Build and return a transformation matrix. +This 4x4 matrix encodes rotations, translations and scaling.

      +

      \(\textbf{M} = \begin{bmatrix} \textbf{R}\text{diag}(S) & \textbf{T} \\ \textbf{0}_3 & 1 \end{bmatrix}\)

      +

      where \(\textbf{R} \in \mathbb{R}^{3 \times 3}\), \(\textbf{T} \in \mathbb{R}^{3 \times 1}\) and \(\textbf{0}_3 = [0, 0, 0] \in \mathbb{R}^{1 \times 3}\).

      +

      When applied to a coordinates \([\textbf{x}, \textbf{y}, \textbf{z}, \textbf{1}]^T \in \mathbb{R}^{n \times 4}\) it will apply these transformations simultaneously.

      apply(v: ndarray) → ndarray[source]#
      -

      Applies the transformation matrix to vector(s) v in R^Nx3 -v should be a series of column vectors.

      -
      -
      Application is a three-step process.
        -

      1. Append row vector of ones to the bottom of v

        2. -

      2. Apply the transformation matrix M dot v

        3. +

        Applies the transformation matrix to vector(s) \(v \in \mathbb{R}^{N \times 3}\).

        +

        Application is a three-step process:

        +
          +

        1. Append row vector of ones to the bottom of \(v\)

          2. +

        2. Apply the transformation matrix: \(\textbf{M}v\)

        3. Remove the bottom row vector of ones and return the result

        +
        +
        Returns:
        +

        A new array \(v' = \textbf{M}v\) that has been transformed using this transformation matrix.

        -
      - -
      -
      -build_matrix(R: ndarray = None, T: ndarray = None, S: ndarray = None) → ndarray[source]#
      -

      Build and return a transformation matrix. -This 4x4 matrix encodes rotations, translations and scaling.

      -
      -
      -
      M = | R@diag(S) T |
      -
      0_3 1 |
      +
      +

      Note

      +

      The Transform.__call__() method redirects to this method. Calling transform.apply(coords) is the same as transform(coords).

      -
      -
      -
      -

      where R in R^3x3, T in R^3x1, 0_3 = [0, 0, 0] in R^1x3 and 1 in R

      -

      When applied to a positional vector [x, y, z, 1] it will apply these -transformations simultaneously.

      -

      Note: This matrix is an element of the special SE(3) Lie group.

      @@ -528,23 +594,52 @@

      Submodules +
      Parameters:
      +

      other – the transformation matrix object to combine this one with.

      +
      +
      Returns:
      +

      A new transformation matrix that is a product of the original (left side) and other (right side) matrices.

      +
      +

      +
      +

      Note

      +

      The Transform.__matmul__() method redirects to this method. Calling new = this.combine_transforms(other) is the same as new = this @ other.

      +
      -
      -get_rotmat()[source]#
      -
      +
      +translate(T: ndarray = None, x: float = None, y: float = None, z: float = None)[source]#
      +

      Add a translation component to the transformation matrix. +Arguments can be given as a container of x, y, z values. They can also be given separately. +You can also specify x, y and z components separately

      +
      +
      Example usage:
      +
      Transform.translate([2, 3, 0])
      +
      Transform.translate(x=2, y=3)
      +
      +
      +
      +
      rotate(R: ndarray = None, x: float = None, y: float = None, z: float = None)[source]#

      Add a rotational component to transformation matrix. Arguments can be given as a rotation matrix R in R^3x3 or by specifying the angle to rotate along the x, y or z axes

      -
      -
      Example usage:

      Transform.rotate(get_rotmat(x=1, y=-1)) -Transform.rotate(x=1, y=-1)

      +
      +
      Example usage:
      +
      Transform.rotate(get_rotmat(x=1, y=-1))
      +
      Transform.rotate(x=1, y=-1)
      +
      +
      +

      See also

      +

      get_rotmat() +rotate()

      +
      @@ -553,32 +648,74 @@

      Submodules -
      Example usage:

      Transform.scale([0, 0, 3]) -Transform.scale(z=3)

      +
      +
      Example usage:
      +
      Transform.scale([0, 0, 3])
      +
      Transform.scale(z=3)
      +

      -
      -
      -translate(T: ndarray = None, x: float = None, y: float = None, z: float = None)[source]#
      -

      Add a translation component to the transformation matrix. -Arguments can be given as a container of x, y, z values. They can also be given separately. -You can also specify x, y and z components separately

      +
      + +
      +
      +class KabschTransform(X: ndarray, Y: ndarray)[source]#
      +

      Bases: Transform

      +

      Use Kabsch-Umeyama algorithm to calculate the optimal transformation matrix \(T_{Kabsch}\) that minimizes the +RMSD between two sets of coordinates \(X \in \mathbb{R}^{N \times 3}\) and \(Y \in \mathbb{R}^{N \times 3}\), such that

      +

      \(\text{arg}\min_{T_{Kabsch}} \text{RMSD}(T_{Kabsch}(X), Y)\)

      +

      It is numerically stable and works when the covariance matrix is singular. +Both sets of points must be the same size for this algorithm to work. +The coordinates are first centered onto their centroids before determining the optimal rotation matrix.

      +
      +
      Parameters:
      +
        +

      • X – array containing the first set of coordinates. The Kabsch transformation matrix will be made such that applying it to X will yield Y.

        • +

      • Y – array containing the second set of coordinates. These coordinates is the target to transform to.

        • +
      +
      +
      +
      +

      Warning

      +

      In principle, the Kabsch-Umeyama algorithm does not care about the dimensions of the coordinates, +however we will always assume 3D coordinates as that is our most common use-case. Further, the Transform class also assumes 3D coordinates. +If you would like to make use of 2D or 1D Transforms we suggest you simply set the correct axes to zero.

      +
      +
      +

      See also

      -
      Example usage:

      Transform.translate([2, 3, 0]) -Transform.translate(x=2, y=3)

      +
      Transform

      The main transformation class.

      -
      + +

      Example

      +
      from tcutility import geometry
+import numpy as np
 
-
      +# create two arrays that are the same +X, Y = np.arange(5 * 3).reshape(5, 3), np.arange(5 * 3).reshape(5, 3) -
      -
      -apply_rotmat(coords: ndarray, R: ndarray) → ndarray[source]#
      -

      Apply a rotation matrix to a set of coordinates

      +# create a transformation matrix to change X +Tx = geometry.Transform() +Tx.rotate(x=1, y=1, z=1) +Tx.translate(x=1, y=1, z=1) + +X = Tx(X) + +# get the Kabsch transformation matrix +Tkabsch = geometry.KabschTransform(X, Y) + +# check if applying the transformation matrix to X yields Y +assert np.isclose(Tkabsch(X), Y).all() + + +

      References

      +
      +
      https://en.wikipedia.org/wiki/Orthogonal_Procrustes_problem
      +
      https://en.wikipedia.org/wiki/Kabsch_algorithm
      +
      @@ -591,33 +728,129 @@

      Submodules
      Parameters:
        -

      • x – Totation around the axes in radians.

        • -

      • y – Totation around the axes in radians.

        • -

      • z – Totation around the axes in radians.

        • +

      • x – Rotation around the x-axis in radians.

        • +

      • y – Rotation around the y-axis in radians.

        • +

      • z – Rotation around the z-axis in radians.

      Returns:
      -

      3x3 rotation matrix

      +

      the rotation matrix \(\textbf{R} \in \mathbb{R}^{3 \times 3}\) with the specified axis rotations.

      +
      +

      See also

      +
      +
      apply_rotmat()

      For applying the rotation matrix to coordinates.

      +
      +
      rotate()

      For rotating coordinates directly, given Tait-Bryant angles.

      +
      +
      Transform.rotate()

      The Transform class allows you to also rotate.

      +
      +
      +
      -
      -random_points_in_anular_sphere(shape: Tuple[int], min_radius: float = 0, max_radius: float = 1)[source]#
      -

      Generate a random points in a sphere with specified radii.

      +
      +apply_rotmat(coords: ndarray, R: ndarray) → ndarray[source]#
      +

      Apply a rotation matrix to a set of coordinates.

      Parameters:
        -

      • shape – The shape of the resulting points, generally shape[0] coordinates with shape[1] dimensions

        • -

      • min_radius – The lowest radius of the sphere to generate the points in.

        • -

      • max_radius – The largest radius of the sphere to generate the points in.

        • +

      • coords – the coordinates :math`in mathbb{R}^{n times 3}` to rotate.

        • +

      • R – the rotation matrix to apply.

      Returns:
      -

      Array of coordinates on a sphere.

      +

      math`in mathbb{R}^{n times 3}` rotated using the given rotation matrix.

      +
      +
      Return type:
      +

      New coordinates

      +
      +

      See also

      +
      +
      get_rotmat()

      For creating a rotation matrix.

      +
      +
      rotate()

      For rotating coordinates directly, given Tait-Bryant angles.

      +
      +
      +
      +
      + +
      +
      +rotate(coords: ndarray, x: float = None, y: float = None, z: float = None) → ndarray[source]#
      +

      Build and apply a rotation matrix to a set of coordinates.

      +
      +
      Parameters:
      +
        +

      • coords – the coordinates :math`in mathbb{R}^{n times 3}` to rotate.

        • +

      • x – Rotation around the x-axis in radians.

        • +

      • y – Rotation around the y-axis in radians.

        • +

      • z – Rotation around the z-axis in radians.

        • +
      +
      +
      +
      +

      See also

      +
      +
      get_rotmat()

      For creating a rotation matrix.

      +
      +
      +
      +
      + +
      +
      +vector_align_rotmat(a: ndarray, b: ndarray) → ndarray[source]#
      +

      Calculate a rotation matrix that aligns vector a onto vector b.

      +
      +
      Parameters:
      +
        +

      • a – vector that is to be aligned.

        • +

      • b – vector that is the target of the alignment.

        • +
      +
      +
      Returns:
      +

      Rotation matrix R, such that geometry.apply_rotmat(a, R) == b.

      +
      +
      +
      + +
      +
      +RMSD(X: ndarray, Y: ndarray, axis: int | None = None, use_kabsch: bool = True) → float[source]#
      +

      Calculate Root Mean Squared Deviations between two sets of points X and Y. +By default Kabsch’ algorithm is used to align the sets of points prior to calculating the RMSD. +Optionally the axis can be given to calculate the RMSD along different axes.

      +

      RMSD is given as

      +

      \(\text{RMSD}(X, Y) = \frac{1}{N}\sqrt{\sum_i^N (X_i - Y_i)^2}\)

      +

      when using the Kabsch algorithm to align the two sets of coordinates we first obtain the KabschTransform \(T_{Kabsch}\) and then

      +

      \(\text{RMSD}(X, Y) = \frac{1}{N}\sqrt{\sum_i^N (T_{Kabsch}(X_i) - Y_i)^2}\)

      +
      +
      Parameters:
      +
        +

      • X – the first set of coordinates to compare. It must have the same dimensions as Y.

        • +

      • Y – the second set of coordinates to compare. It must have the same dimensions as X.

        • +

      • axis – axis to compare. Defaults to None.

        • +

      • use_kabsch – whether to use Kabsch’ algorithm to align X and Y before calculating the RMSD. Defaults to True.

        • +
      +
      +
      Returns:
      +

      RMSD in the units of X and Y. If axis is set to an integer this function will return a vector of RMSD’s along that axis.

      +
      +
      +
      +

      Note

      +

      It is generally recommended to enable the use of the Kabsch-Umeyama algorithm prior to calculating the RMSD. +This will ensure you get the lowest possible RMSD for you sets of coordinates.

      +
      +
      +

      See also

      +

      KabschTransform

      +
      @@ -638,24 +871,19 @@

      Submodules -
      -rotate(coords: ndarray, x: float = None, y: float = None, z: float = None) → ndarray[source]#
      -

      Shorthand function that builds and applies a rotation matrix to a set of coordinates.

      -

      - -
      -
      -vector_align_rotmat(a: ndarray, b: ndarray) → ndarray[source]#
      -

      Calculate a rotation matrix that aligns vector a onto vector b.

      +
      +random_points_in_anular_sphere(shape: Tuple[int], min_radius: float = 0, max_radius: float = 1)[source]#
      +

      Generate a random points in a sphere with specified radii.

      Parameters:
        -

      • a – vector that is to be aligned.

        • -

      • b – vector that is the target of the alignment.

        • +

      • shape – The shape of the resulting points, generally shape[0] coordinates with shape[1] dimensions

        • +

      • min_radius – The lowest radius of the sphere to generate the points in.

        • +

      • max_radius – The largest radius of the sphere to generate the points in.

      Returns:
      -

      Rotation matrix R, such that geometry.apply_rotmat(a, R) == b

      +

      Array of coordinates on a sphere.

      @@ -669,10 +897,15 @@

      Submodulesobject

      Class containing some useful emojis and other characters. Supports dot-notation and indexation to get a character.

      -

      E.g. Emojis.wait == Emojis[‘wait’]

      +

      E.g. Emojis.wait == Emojis['wait']

      -
      -angstrom = 'Å'#
      +
      +wait = '🕒'#
      +
      + +
      +
      +good = '✅'#
      @@ -681,8 +914,8 @@

      Submodules -
      -empty = '⠀⠀'#
      +
      +sleep = '💤'#

      @@ -691,28 +924,28 @@

      Submodules -
      -finish = '🏁'#
      +
      +send = '📤'#

      -
      -good = '✅'#
      +
      +receive = '📥'#
      -
      -info = 'ℹ️'#
      +
      +empty = '⠀⠀'#
      -
      -larrow = '<─'#
      +
      +finish = '🏁'#
      -
      -lrarrow = '<─>'#
      +
      +warning = '⚠️'#
      @@ -721,48 +954,95 @@

      Submodules -
      -rarrow = '─>'#
      +
      +info = 'ℹ️'#

      -
      -receive = '📥'#
      +
      +rarrow = '─>'#
      -
      -rlarrow = '<─>'#
      +
      +larrow = '<─'#
      -
      -send = '📤'#
      +
      +lrarrow = '<─>'#
      -
      -sleep = '💤'#
      +
      +rlarrow = '<─>'#
      -
      -wait = '🕒'#
      +
      +angstrom = 'Å'#
      -
      -
      -warning = '⚠️'#
      -
      + + +
      +
      +class NoPrint(stdout=None, stderr=None)[source]#
      +

      Bases: object

      +

      Context-manager that suppresses printing. It works by redirecting prints to a temporary output file. +This file is deleted after exiting the context-manager.

      +
      + +
      +
      +time_stamp()[source]#
      +

      Return the current timestamp in a “[YYYY/MM/DD HH:MM:SS] “” format.

      +
      + +
      +
      +flow(message: str = '', tags: List[str] = ['straight'], level: int = 20) → None[source]#
      +

      Function to create flowchart-like output. +It will print a message prepended by flow elements (arrows and lines). +The flow elements are determined based on the given tags.

      +
      +
      +
      +table(rows: List[List[Any]], header: List[str] | None = None, sep: str = '   ', hline: List[int] = [], level: int = 20) → str[source]#
      +

      Print a table given rows and a header. Values in rows will be cast to strings first.

      +
      +
      Parameters:
      +
        +

      • rows – list of nrows sequences containing ncols data inside the table.

        • +

      • header – list of ncols strings that represent the column names of the table. They will be printed at the top of the table.

        • +

      • sep – str representing the separation between columns.

        • +

      • hline – list of integers specifying rows after which lines will be drawn. Supports negative indices, e.g. -1 will draw a line at the end of the table.

        • +
      +
      +
      Returns:
      +

      the table in string format, where lines are separated by “n”

      +
      +
      Return type:
      +

      str

      +
      +
      -
      -
      -class NoPrint(stdout=None)[source]#
      -

      Bases: object

      -

      Context-manager that suppresses printing. It works by redirecting prints to a temporary output file. -This file is deleted after exiting the context-manager.

      +
      +
      +loadbar(sequence: Iterable, comment: str = '', Nsegments: int = 50, Nsteps: int = 10, level: int = 20) → None[source]#
      +

      Return values from an iterable sequence and also print a progress bar for the iteration over this sequence.

      +
      +
      Parameters:
      +
        +

      • sequence – any iterable sequence. Should define the __len__ method.

        • +

      • comment – a string to be printed at the end of the loading bar to give information about the loading bar.

        • +

      • Nsegments – length of the loading bar in characters.

        • +

      • Nsteps – number of times to print the loading bar during iteration. If the output is a tty-type stream Nsteps will be set to the length of sequence.

        • +
      +
      +
      @@ -787,29 +1067,21 @@

      Submodules -
      -caller_name(level: int = 1) → str[source]#
      -

      Return the full name of the caller of a function.

      -
      -
      Parameters:
      -

      level – the number of levels to skip when getting the caller name. Level 1 is always this function. When used by a different function it should be set to 2. E.g. when using the log.warn function level is set to 2.

      -
      -
      Returns:
      -

      The full name of the caller function.

      -
      -
      +
      +debug(message: str, level: int = 10)[source]#
      +

      Print a debug message.

      -
      -critical(message: str, level: int = 50)[source]#
      -

      Print a critical message.

      +
      +info(message: str, level: int = 20)[source]#
      +

      Print an informative message.

      -
      -debug(message: str, level: int = 10)[source]#
      -

      Print a debug message.

      +
      +warn(message: str, level: int = 30)[source]#
      +

      Print a warning message.

      @@ -819,113 +1091,53 @@

      Submodules -
      -flow(message: str = '', tags: List[str] = ['straight'], level: int = 20) → None[source]#
      -

      Function to create flowchart-like output. -It will print a message prepended by flow elements (arrows and lines). -The flow elements are determined based on the given tags.

      -

      - -
      -
      -info(message: str, level: int = 20)[source]#
      -

      Print an informative message.

      +
      +critical(message: str, level: int = 50)[source]#
      +

      Print a critical message.

      -
      -loadbar(sequence: Iterable, comment: str = '', Nsegments: int = 50, Nsteps: int = 10, level: int = 20) → None[source]#
      -

      Return values from an iterable sequence and also print a progress bar for the iteration over this sequence.

      +
      +caller_name(level: int = 1) → str[source]#
      +

      Return the full name of the caller of a function.

      Parameters:
      -
        -

      • sequence – any iterable sequence. Should define the __len__ method.

        • -

      • comment – a string to be printed at the end of the loading bar to give information about the loading bar.

        • -

      • Nsegments – length of the loading bar in characters.

        • -

      • Nsteps – number of times to print the loading bar during iteration. If the output is a tty-type stream Nsteps will be set to the length of sequence.

        • -
      +

      level – the number of levels to skip when getting the caller name. Level 1 is always this function. When used by a different function it should be set to 2. E.g. when using the log.warn function level is set to 2.

      +
      +
      Returns:
      +

      The full name of the caller function.

      -log(message: str = '', level: int = 20, end: str = '\n')[source]#
      -

      Print a message to stream or file logfile. -This function adds the current timestamp and supports multi-line printing (split on the “n” escape character). -level is the verbosity level with which the message is sent. -Generally we follow:

      -
      -

      NOTSET = 0 -DEBUG = 10 -INFO = 20 -WARN = 30 -ERROR = 40 -CRITICAL = 50

      -
      -

      We compare the level against the module-wide log_level variable (by default log_level = 20). If the level is below log_level we do not print it.

      -
      - -
      -
      -table(rows: List[List[Any]], header: List[str] | None = None, sep: str = '   ', hline: List[int] = [], level: int = 20) → str[source]#
      -

      Print a table given rows and a header. Values in rows will be cast to strings first.

      +log(message: Any = '', level: int = 20, end: str = '\n')[source]# +

      Print a nicely formatteed message. +This function adds the current timestamp and supports multi-line printing (split on the \n escape character). +For verbosity levels we use the following convention:

      +
      NOTSET   = 0
+DEBUG    = 10
+INFO     = 20
+WARN     = 30
+ERROR    = 40
+CRITICAL = 50
+
      +
      Parameters:
        -

      • rows – list of nrows sequences containing ncols data inside the table.

        • -

      • header – list of ncols strings that represent the column names of the table. They will be printed at the top of the table.

        • -

      • sep – str representing the separation between columns.

        • -

      • hline – list of integers specifying rows after which lines will be drawn. Supports negative indices, e.g. -1 will draw a line at the end of the table.

        • +

      • message – the message to send. Before printing we will use the message.__str__ method to get the string representation. If the message is a dict we use the json module to format the message nicely.

        • +

      • level – the level to print the message at. We compare the level against the module-wide log_level variable (by default log_level = 20). If the level is below log_level we do not print it.

        • +

      • end – the end of the string. This is usually the new-line character \n.

      -
      Returns:
      -

      the table in string format, where lines are separated by “n”

      -
      -
      Return type:
      -

      str

      -
      -
      -
      -time_stamp()[source]#
      -

      Return the current timestamp in a “[YYYY/MM/DD HH:MM:SS] “” format.

      -
      - -
      -
      -warn(message: str, level: int = 30)[source]#
      -

      Print a warning message.

      -
      -

      tcutility.molecule module#

      -
      -
      -load(path) → Molecule[source]#
      -

      Load a molecule from a given xyz file path. -The xyz file is structured as follows:

      -
      -

      ``` -[int] number of atoms -Comment line -Xx X1 Y1 Z1 atom_tag1 atom_tag2 atom_key1=… -Xx X2 Y2 Z2 atom_tag1 atom_tag2 atom_key1=… -Xx X3 Y3 Z3

      -

      mol_tag1 -mol_tag2 -mol_key1=… -mol_key2 = … -```

      -
      -

      The xyz file is parsed and returned as a plams.Molecule object. -Flags and tags are given as mol.flags and mol.flags.tags respectively -Similarly for the atoms, the flags and tags are given as mol.atoms[i].flags and mol.atoms[i].flags.tags

      -
      -
      parse_str(s: str)[source]#
      @@ -938,6 +1150,74 @@

      Submodules +
      +load(path) → Molecule[source]#
      +

      Load a molecule from a given xyz file path. +The xyz file is structured as follows:

      +
      [int]
+Comment line
+[str] [float] [float] [float] atom_tag1 atom_tag2 atom_key1=...
+[str] [float] [float] [float] atom_tag1 atom_tag2 atom_key1=...
+[str] [float] [float] [float]
+
+mol_tag1
+mol_tag2
+mol_key1=...
+mol_key2 = ...
+
      +
      +

      The xyz file is parsed and returned as a plams.Molecule object. +Flags and tags are given as mol.flags and mol.flags.tags respectively. +Similarly for the atoms, the flags and tags are given as mol.atoms[i].flags and mol.atoms[i].flags.tags

      +

      + +
      +
      +guess_fragments(mol: Molecule) → Dict[str, Molecule][source]#
      +

      Guess fragments based on data from the xyz file. Two methods are supported, see the tabs below.

      +
      +
      8
+
+N       0.00000000       0.00000000      -0.81474153
+B      -0.00000000      -0.00000000       0.83567034
+H       0.47608351      -0.82460084      -1.14410295
+H       0.47608351       0.82460084      -1.14410295
+H      -0.95216703       0.00000000      -1.14410295
+H      -0.58149793       1.00718395       1.13712667
+H      -0.58149793      -1.00718395       1.13712667
+H       1.16299585      -0.00000000       1.13712667
+
+frag_Donor = 1, 3-5
+frag_Acceptor = 2, 6-8
+
      +
      +

      In this case, fragment atom indices must be provided below the coordinates. +The fragment name must be prefixed with frag_. Indices can be given as integers or as ranges using -.

      +
      +
      +
      Parameters:
      +

      mol – the molecule that is to be split into fragments. It should have defined either method shown above. If it does not define these methods this function returns None.

      +
      +
      Returns:
      +

      A dictionary containing fragment names as keys and plams.Molecule objects as values. Atoms that were not included by either method will be placed in the molecule object with key None.

      +
      +
      +
      +

      tcutility.report module#

      @@ -945,12 +1225,6 @@

      Submodules class SI(path: str)[source]#

      Bases: object

      -
      -
      -add_heading(text: str, level: int = 1)[source]#
      -

      Add a heading to the file. This method has the same arguments and functionality as docx.Document.add_heading.

      -
      -
      add_xyz(obj: str, title: str)[source]#
      @@ -966,6 +1240,12 @@

      Submodules +
      +add_heading(text: str, level: int = 1)[source]#
      +

      Add a heading to the file. This method has the same arguments and functionality as docx.Document.add_heading.

      +

      +

      @@ -977,10 +1257,7 @@

      Submodules
      Returns:
      -

      whether slurm is available on this platform.

      -
      -
      Return type:
      -

      has_slurm

      +

      Whether slurm is available on this platform.

      @@ -1003,6 +1280,27 @@

      Submodules +

      Note

      +

      By default this function uses a timed cache (see cache.timed_cache()) with a 3 second delay to lessen the load on HPC systems.

      + + + +
      +
      +sbatch(runfile: str, **options: dict) → Result[source]#
      +

      Submit a job to slurm using sbatch.

      +
      +
      Parameters:
      +
        +

      • runfile – the path to the filename to be submitted.

        • +

      • options – options to be used for sbatch.

        • +
      +
      +
      Returns:
      +

      A results.Result containing the slurm job ID as the id key and the full command used for submitting the job as the command key.

      +
      +
      @@ -1016,14 +1314,23 @@

      Submodules +
      +wait_for_job(slurmid: int, check_every: int = 3)[source]#
      +

      Wait for a slurm job to finish. We check every check_every seconds if the slurm job id is still present in squeue.

      +
      +
      Parameters:
      +
        +

      • slurmid – the ID of the slurm job we are waiting for.

        • +

      • check_every – the amount of seconds to wait before checking squeue again. Don’t put this too high, or you will anger the cluster people.

        • +
      +
      +
      +

      +

      Module contents#

      -
      -
      -ensure_2d(x, transposed=False)[source]#
      -
      -
      ensure_list(x)#
      @@ -1034,6 +1341,11 @@

      Submodulessqueeze_list(x)#

      +
      +
      +ensure_2d(x, transposed=False)[source]#
      +
      +
      @@ -1085,85 +1397,83 @@

      Submodules
    • Subpackages
    • Submodules
      • -
    • tcutility.atom_data module diff --git a/docs/_build/html/api/tcutility.job.html b/docs/_build/html/api/tcutility.job.html new file mode 100644 index 00000000..8297ee50 --- /dev/null +++ b/docs/_build/html/api/tcutility.job.html @@ -0,0 +1,1121 @@ + + + + + + + + + + + tcutility.job package — TCutility v0.7.2 documentation + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + +
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      tcutility.job package#

      +
      +

      Submodules#

      +
      +
      +

      tcutility.job.adf module#

      +
      +
      +class ADFJob(*args, **kwargs)[source]#
      +

      Bases: AMSJob

      +
      +
      +basis_set(typ: str = 'TZ2P', core: str = 'None')[source]#
      +

      Set the basis-set type and frozen core approximation for this calculation.

      +
      +
      Parameters:
      +
        +

      • typ – the type of basis-set to use. Default is TZ2P.

        • +

      • core – the size of the frozen core approximation. Default is None.

        • +
      +
      +
      +
      +

      Note

      +

      If the selected functional is the r2SCAN-3c functional, then the basis-set will be set to mTZ2P.

      +
      +
      + +
      +
      +spin_polarization(val: int)[source]#
      +

      Set the spin-polarization of the system. If the value is not zero the calculation will also be unrestricted.

      +
      + +
      +
      +multiplicity(val: int)[source]#
      +

      Set the multiplicity of the system. If the value is not one the calculation will also be unrestricted. +We use the following values:

      +
        +

      1. singlet

        2. +

      2. doublet

        3. +

      3. triplet

        4. +

      4. …

        5. +
      +

      The multiplicity is equal to 2*S+1 for spin-polarization of S.

      +
      + +
      +
      +unrestricted(val: bool)[source]#
      +

      Whether the calculation should be unrestricted.

      +
      + +
      +
      +quality(val: str = 'Good')[source]#
      +

      Set the numerical quality of the calculation.

      +
      +
      Parameters:
      +

      val – the numerical quality value to set to. This is the same as the ones used in the ADF GUI. Defaults to Good.

      +
      +
      +
      + +
      +
      +SCF_convergence(thresh: float = 1e-08)[source]#
      +

      Set the SCF convergence criteria for the job.

      +
      +
      Parameters:
      +

      thresh – the convergence criteria for the SCF procedure. Defaults to 1e-8.

      +
      +
      +
      + +
      +
      +functional(funtional_name: str, dispersion: str = None)[source]#
      +

      Set the functional to be used by the calculation. This also sets the dispersion if it is specified in the functional name.

      +
      +
      Parameters:
      +
        +

      • funtional_name – the name of the functional. The value can be the same as the ones used in the ADF GUI. For a full list of functionals please see functionals.get_available_functionals().

        • +

      • dispersion – dispersion setting to use with the functional. This is used when you want to use a functional from LibXC.

        • +
      +
      +
      +
      +

      Note

      +

      Setting the functional to r2SCAN-3c will automatically set the basis-set to mTZ2P.

      +
      +
      + +
      +
      +relativity(level: str = 'Scalar')[source]#
      +

      Set the treatment of relativistic effects for this calculation.

      +
      +
      Parameters:
      +

      level – the level to set. Can be the same as the values in the ADF GUI and documentation. By default it is set to Scalar.

      +
      +
      +
      + +
      +
      +solvent(name: str = None, eps: float = None, rad: float = None, use_klamt: bool = False)[source]#
      +

      Model solvation using COSMO for this calculation.

      +
      +
      Parameters:
      +
        +

      • name – the name of the solvent you want to use. Please see the ADF manual for a list of available solvents.

        • +

      • eps – the dielectric constant of your solvent. You can use this in place of the solvent name if you need more control over COSMO.

        • +

      • rad – the radius of the solvent molecules. You can use this in place of the solvent name if you need more control over COSMO.

        • +

      • use_klamt – whether to use the klamt atomic radii. This is usually used when you have charged species (?).

        • +
      +
      +
      +
      + +
      + +
      +
      +class ADFFragmentJob(*args, **kwargs)[source]#
      +

      Bases: ADFJob

      +
      +
      +add_fragment(mol, name=None)[source]#
      +
      + +
      +
      +run()[source]#
      +

      Run this job. We detect if we are using slurm. If we are we submit this job using sbatch. Otherwise, we will run the job locally.

      +
      + +
      + +
      +
      +

      tcutility.job.ams module#

      +
      +
      +class AMSJob(*args, **kwargs)[source]#
      +

      Bases: Job

      +

      This is the AMS base job which will serve as the parent class for ADFJob, DFTBJob and the future BANDJob. +It holds all methods related to changing the settings at the AMS level. It also handles preparing the jobs, e.g. writing runfiles and inputs.

      +
      +
      +single_point()[source]#
      +

      Set the task of the job to single point.

      +
      + +
      +
      +geometry_convergence(gradients: float = 1e-05, energy: float = 1e-05)[source]#
      +

      Set the convergence criteria for the geometry optimization.

      +
      +
      Parameters:
      +
        +

      • gradients – the convergence criteria for the gradients during geometry optimizations. Defaults to 1e-5.

        • +

      • energy – the convergence criteria for the energy during geometry optimizations. Default to 1e-5.

        • +
      +
      +
      +
      + +
      +
      +transition_state(distances: list = None, angles: list = None, dihedrals: list = None, ModeToFollow: int = 1)[source]#
      +

      Set the task of the job to transition state search. Optionally you can give some TS coordinates to accelerate convergence. +By default also calculates the normal modes after convergence.

      +
      +
      Parameters:
      +
        +

      • distances – sequence of tuples or lists containing [atom_index1, atom_index2, factor]. Atom indices start at 1.

        • +

      • angles – sequence of tuples or lists containing [atom_index1, atom_index2, atom_index3, factor]. Atom indices start at 1.

        • +

      • dihedrals – sequence of tuples or lists containing [atom_index1, atom_index2, atom_index3, atom_index4, factor]. Atom indices start at 1.

        • +

      • ModeToFollow – the vibrational mode to follow during optimization.

        • +
      +
      +
      +
      + +
      +
      +optimization()[source]#
      +

      Set the task of the job to transition state search. By default also calculates the normal modes after convergence.

      +
      + +
      +
      +vibrations(enable: bool = True, PESPointCharacter: bool = True, NegativeFrequenciesTolerance: float = -5, ReScanFreqRange: tuple[float, float] = [-10000000.0, 10.0])[source]#
      +

      Set the calculation of vibrational modes.

      +
      +
      Parameters:
      +
        +

      • enable – whether to calculate the vibrational modes.

        • +

      • PESPointCharacter – whether to report the PES character in the output.

        • +

      • NegativeFrequenciesTolerance – the tolerance for negative modes. Modes above this value will not be counted as imaginary. Use this option when you experience a lot of numerical noise.

        • +

      • ReScanFreqRange – the rescan range. Any mode that has a frequency in this range will be refined.

        • +
      +
      +
      +
      + +
      +
      +charge(val: int)[source]#
      +

      Set the charge of the system.

      +
      + +
      +
      +property output_mol_path#
      +

      The default file path for output molecules when running ADF calculations. It will not be created for singlepoint calculations.

      +
      + +
      + +
      +
      +

      tcutility.job.crest module#

      +
      +
      +class CRESTJob(*args, **kwargs)[source]#
      +

      Bases: Job

      +
      +
      +spin_polarization(val: int)[source]#
      +

      Set the spin-polarization of the system.

      +
      + +
      +
      +multiplicity(val: int)[source]#
      +

      Set the multiplicity of the system. If the value is not one the calculation will also be unrestricted. +We use the following values:

      +
        +

      1. singlet

        2. +

      2. doublet

        3. +

      3. triplet

        4. +

      4. …

        5. +
      +

      The multiplicity is equal to 2*S+1 for spin-polarization of S.

      +
      + +
      +
      +charge(val: int)[source]#
      +

      Set the charge of the system.

      +
      + +
      +
      +md_temperature(val: float)[source]#
      +

      Set the temperature of the molecular dynamics steps. Defaults to 400K.

      +
      + +
      +
      +md_length(val: float)[source]#
      +

      Set the length of the molecular dynamics steps. The default length will be multiplied by this value, e.g. the default value is 1.

      +
      + +
      +
      +property best_conformer_path#
      +
      + +
      +
      +property conformer_directory#
      +
      + +
      +
      +property rotamer_directory#
      +
      + +
      +
      +get_conformer_xyz(number: int = None)[source]#
      +

      Return paths to conformer xyz files for this job.

      +
      +
      Parameters:
      +

      number – the number of files to return, defaults to 10. If the directory already exists, for example if the job was already run, we will return up to number files.

      +
      +
      +
      + +
      +
      +get_rotamer_xyz(number: int = None)[source]#
      +

      Return paths to rotamer xyz files for this job.

      +
      +
      Parameters:
      +

      number – the number of files to return, defaults to 10. If the directory already exists, for example if the job was already run, we will return up to number files.

      +
      +
      +
      + +
      + +
      +
      +class QCGJob(*args, **kwargs)[source]#
      +

      Bases: CRESTJob

      +
      +
      +solvent(mol, nsolv=None)[source]#
      +
      + +
      +
      +nsolv(nsolv)[source]#
      +
      + +
      +
      +alpb(solvent)[source]#
      +
      + +
      +
      +ensemble_mode(mode)[source]#
      +
      + +
      +
      +nofix(enable=True)[source]#
      +
      + +
      +
      +property ensemble_directory#
      +
      + +
      +
      +get_ensemble_xyz(number: int = None)[source]#
      +

      Return paths to conformer xyz files for this job.

      +
      +
      Parameters:
      +

      number – the number of files to return, defaults to 10. If the directory already exists, for example if the job was already run, we will return up to number files.

      +
      +
      +
      + +
      +
      +property best_ensemble_path#
      +
      + +
      + +
      +
      +

      tcutility.job.dftb module#

      +
      +
      +class DFTBJob(*args, **kwargs)[source]#
      +

      Bases: AMSJob

      +

      Setup and run a density functional with tight-binding (DFTB) calculation as implemented in the Amsterdam modelling suite (AMS). +This class supports all methods of the parent AMSJob.

      +
      +
      +kspace(quality: str = 'Good')[source]#
      +

      Set the k-space integration quality for this job.

      +
      +
      Parameters:
      +

      quality – the type of basis-set to use. Default is Good.

      +
      +
      +
      + +
      +
      +model(name: str = 'GFN1-xTB', dispersion: str = None, parameter_dir: str = None)[source]#
      +

      Set the model Hamiltonian for the job to use.

      +
      +
      Parameters:
      +

      name – name of the model Hamiltonian. This is the same name as the one in the DFTB gui. Default is GFN1-xTB.

      +
      +
      +
      + +
      +
      +solvent(name: str = None, grid_size=974)[source]#
      +

      Model solvation using the GBSA model.

      +
      +
      Parameters:
      +
        +

      • name – the name of the solvent you want to use. Must be None, Acetone, Acetonitrile, CHCl3, CS2, DMSO, Ether, H2O, Methanol, THF or Toluene.

        • +

      • grid_size – the size of the grid used to construct the solvent accessible surface. Must be 230, 974, 2030 or 5810.

        • +
      +
      +
      +
      + +
      + +
      +
      +

      tcutility.job.generic module#

      +
      +
      +class Job(test_mode: bool = False, overwrite: bool = False, wait_for_finish: bool = False)[source]#
      +

      Bases: object

      +

      This is the base Job class used to build more advanced classes such as AMSJob and ORCAJob. +The base class contains an empty Result object that holds the settings. +It also provides __enter__() and __exit__() methods to make use of context manager syntax.

      +

      All class methods are in principle safe to overwrite, but the _setup_job() method must be overwritten.

      +
      +
      Parameters:
      +
        +

      • test_mode – whether to enable the testing mode. If enabled, the job will be setup like normally, but the running step is skipped. This is useful if you want to know what the job settings look like before running the real calculations.

        • +

      • overwrite – whether to overwrite a previously run job in the same working directory.

        • +

      • wait_for_finish – whether to wait for this job to finish running before continuing your runscript.

        • +
      +
      +
      +
      +
      +can_skip()[source]#
      +

      Check whether the job can be skipped. We check this by loading the calculation and checking if the job status was fatal. +Fatal in this case means that the job failed, canceled or could not be found. In those cases we want to run the job.

      +
      +

      Note

      +

      This method works for the ADFJob, ADFFragmentJob, +DFTBJob and ORCAJob objects, but not +yet for CRESTJob and QCGJob. For the latter objects the job will always be rerun. +This will be fixed in a later version of TCutility.

      +
      +
      + +
      +
      +sbatch(**kwargs)[source]#
      +

      Change slurm settings, for example, to change the partition or change the number of cores to use. +The arguments are the same as you would use for sbatch (see sbatch manual). E.g. to change the partition to ‘tc’ call:

      +

      job.sbatch(p='tc') or job.sbatch(partition='tc')

      +
      +

      Warning

      +

      Note that some sbatch options, such as --job-name contain a dash, which cannot be used in Python arguments. +To use these options you should use an underscore, like job.sbatch(job_name='water_dimer_GO').

      +
      +
      +

      Note

      +

      When running the job using sbatch we add a few extra default options:

      +
        +

      • -D/--chdir {self.workdir} to make sure the job starts in the correct directory

        • +

      • -J/--job-name {self.rundir}/{self.name} to give a nicer job-name when calling squeue

        • +

      • -o/--output {self.name}.out to redirect the output from the default slurm-{id}.out

        • +
      +

      You can still overwrite them if you wish.

      +
      +
      + +
      +
      +run()[source]#
      +

      Run this job. We detect if we are using slurm. If we are we submit this job using sbatch. Otherwise, we will run the job locally.

      +
      + +
      +
      +add_preamble(line: str)[source]#
      +

      Add a preamble for the runscript. This should come after the shebang, but before the calculation is ran by the program (ADF or ORCA). +This can used, for example, to load some modules. E.g. to load a specific version of AMS we can call: +job.add_preamble(‘module load ams/2023.101’)

      +
      + +
      +
      +add_postamble(line: str)[source]#
      +

      Add a postamble for the runscript. This should come after the calculation is ran by the program (ADF or ORCA). +This can be used, for example, to remove or copy some files. E.g. to remove all t12.* files we can call: +job.add_postamble(‘rm t12.*’)

      +
      + +
      +
      +dependency(otherjob: Job)[source]#
      +

      Set a dependency between this job and another job. This means that this job will run after the other job is finished running succesfully.

      +
      + +
      +
      +property workdir#
      +

      The working directory of this job. All important files are written here, for example the input file and runscript.

      +
      + +
      +
      +property runfile_path#
      +

      The file path to the runscript of this job.

      +
      + +
      +
      +property inputfile_path#
      +

      The file path to the input file of this job.

      +
      + +
      +
      +property output_mol_path#
      +

      This method should return the name of the output molecule if it makes sense to give it back. +E.g. for ADF it will be output.xyz in the workdir for optimization jobs.

      +
      + +
      +
      +molecule(mol: str | Molecule | Atom | list[Atom])[source]#
      +

      Add a molecule to this calculation in various formats.

      +
      +
      Parameters:
      +

      mol – the molecule to read, can be a path (str). If the path exists already we read it. If it does not exist yet, it will be read in later. mol can also be a plams.Molecule object or a single or a list of plams.Atom objects.

      +
      +
      +
      + +
      + +
      +
      +

      tcutility.job.nmr module#

      +
      +
      +class NMRJob(*args, **kwargs)[source]#
      +

      Bases: Job

      +

      A job that handles calculation of Nuclear Magnetic Resonance (NMR) chemical shifts. +The job will first run an tcutility.job.adf.ADFJob calculation at the SAOP/TZ2P level of theory to prepare for the NMR program of AMS. +The NMR shifts will be calculated for all atoms and any additional coordinate (NICS). +New NICS points can be given using the NMRJob.add_nics_point() method.

      +
      +
      +add_nics_point(coordinate: tuple[float, float, float])[source]#
      +

      Add a NICS point to be calculated.

      +
      +
      Parameters:
      +

      coordinate – the (x, y, z) coordinates of a NICS point to calculate the chemical shift for. Has to be given as cartesian coordinates and using unit angstrom.

      +
      +
      +
      + +
      + +
      +
      +

      tcutility.job.orca module#

      +
      +
      +class ORCAJob(*args, **kwargs)[source]#
      +

      Bases: Job

      +
      +
      +single_point()[source]#
      +
      + +
      +
      +transition_state()[source]#
      +
      + +
      +
      +optimization()[source]#
      +
      + +
      +
      +vibrations(enable=True, numerical=False)[source]#
      +
      + +
      +
      +charge(val)[source]#
      +
      + +
      +
      +spin_polarization(val)[source]#
      +
      + +
      +
      +multiplicity(val)[source]#
      +
      + +
      +
      +get_memory_usage()[source]#
      +
      + +
      +
      +get_input()[source]#
      +
      + +
      + +
      +
      +

      Module contents#

      +
      +
      + + +
      + + + + + + + +
      + + + +
      + + +
      +
      + On this page +
      +
      + +
      + +
      + + Show Source + +
      +
      + +
      + + +
      +
      + +
      + +
      +
      +
      + + + + + +
      +
      + +
      + +
      + +

      + + © Copyright 2024, TheoCheM VU Amsterdam. +
      + +

      +
      + +
      + +

      + Created using Sphinx 7.2.6. +
      +

      +
      + +
      + + + +
      + +
      +

      + Built with the PyData Sphinx Theme 0.15.2. +

      + +
      + +
      + +
      + + \ No newline at end of file diff --git a/docs/_build/html/api/tcutility.results.html b/docs/_build/html/api/tcutility.results.html index 21c0c6f6..9b8f4f0a 100644 --- a/docs/_build/html/api/tcutility.results.html +++ b/docs/_build/html/api/tcutility.results.html @@ -29,6 +29,8 @@ + + @@ -38,13 +40,15 @@ + + - + @@ -212,7 +216,7 @@
    • tcutility.analysis.vibration package

    • -
  • tcutility.atom_data_info package
    • +
  • tcutility.job package
  • tcutility.results package
  • tcutility.typing package
    • @@ -298,39 +302,15 @@

    Submodules

  • task (str) – the task that was set for the calculation.

  • relativistic (bool) – whether or not relativistic effects were enabled.

    • +

  • relativistic_type (str) – the name of the relativistic approximation used.

  • unrestricted_sfos (bool) – whether or not SFOs are treated in an unrestricted manner.

  • unrestricted_mos (bool) – whether or not MOs are treated in an unrestricted manner.

  • symmetry.group (str) – the symmetry group selected for the molecule.

  • symmetry.labels (list[str]) – the symmetry labels associated with the symmetry group.

  • used_regions (bool) – whether regions were used in the calculation.

    • - - -

    - - - - -
    -
    -get_level_of_theory(info: Result) → Result[source]#
    -

    Function to get the level-of-theory from an input-file.

    -
    -
    Parameters:
    -

    inp_path – Path to the input file. Can be a .run or .in file create for AMS

    -
    -
    Returns:
    -

    Dictionary containing information about the level-of-theory:

    -
    -
      -

    • summary (str) - a summary string that gives the level-of-theory in a human-readable format.

      • -

    • xc.functional (str) - XC-functional used in the calculation.

      • -

    • xc.category (str) - category the XC-functional belongs to. E.g. GGA, MetaHybrid, etc …

      • -

    • xc.dispersion (str) - the dispersion correction method used during the calculation.

      • -

    • xc.summary (str) - a summary string that gives the XC-functional information in a human-readable format.

      • -

    • xc.empiricalScaling (str) - which empirical scaling parameter was used. Useful for MP2 calculations.

      • -

    • basis.type (str) - the size/type of the basis-set.

      • -

    • basis.core (str) - the size of the frozen-core approximation.

      • -

    • quality (str) - the numerical quality setting.

      • +

    • charge (int) - the charge of the system.

      • +

    • spin_polarization (int) - the spin-polarization of the system.

      • +

    • multiplicity (int) - the multiplicity of the system. This is equal to 2|S|+1 for spin-polarization S.

    @@ -373,28 +353,27 @@

    Submodules -

    tcutility.results.ams module#

    -
    -get_ams_info(calc_dir: str) → Result[source]#
    -

    Function to read useful info about the calculation in calc_dir. Returned information will depend on the type of file that is provided.

    +
    +get_level_of_theory(info: Result) → Result[source]#
    +

    Function to get the level-of-theory from an input-file.

    Parameters:
    -

    calc_dir – path pointing to the desired calculation.

    +

    inp_path – Path to the input file. Can be a .run or .in file create for AMS

    Returns:
    -

    Dictionary containing results about the calculation and AMS:

    +

    Dictionary containing information about the level-of-theory:

      -

    • ams_version (Result) – information about the AMS version used, see get_ams_version().

      • -

    • engine (str) – the engine that was used to perform the calculation, for example ‘adf’, ‘dftb’, …

      • -

    • job_id (str) – the ID of the job, can be used to check if two calculations are the same. Might also be used as a unique identifier for the calculation.

      • -

    • status (Result) – information about calculation status, see get_calculation_status().

      • -

    • is_multijob (bool) – whether the job was a multijob, for example a fragment analysis.

      • -

    • molecule (Result) – information about the input and output molecules and the molecular system in general, see get_molecules().

      • -

    • history (Result) – information about history variables, see get_history().

      • +

    • summary (str) - a summary string that gives the level-of-theory in a human-readable format.

      • +

    • xc.functional (str) - XC-functional used in the calculation.

      • +

    • xc.category (str) - category the XC-functional belongs to. E.g. GGA, MetaHybrid, etc …

      • +

    • xc.dispersion (str) - the dispersion correction method used during the calculation.

      • +

    • xc.summary (str) - a summary string that gives the XC-functional information in a human-readable format.

      • +

    • xc.empiricalScaling (str) - which empirical scaling parameter was used. Useful for MP2 calculations.

      • +

    • basis.type (str) - the size/type of the basis-set.

      • +

    • basis.core (str) - the size of the frozen-core approximation.

      • +

    • quality (str) - the numerical quality setting.

    @@ -402,10 +381,22 @@

    Submodules +

    tcutility.results.ams module#

    -
    -get_ams_input(inp: str) → Result[source]#
    -
    +
    +get_calc_files(calc_dir: str) → dict[source]#
    +

    Function that returns files relevant to AMS calculations stored in calc_dir.

    +
    +
    Parameters:
    +

    calc_dir – path pointing to the desired calculation

    +
    +
    Returns:
    +

    Dictionary containing filenames and paths

    +
    +
    +

    @@ -432,15 +423,49 @@

    Submodules -
    -get_calc_files(calc_dir: str) → dict[source]#
    -

    Function that returns files relevant to AMS calculations stored in calc_dir.

    +
    +get_ams_info(calc_dir: str) → Result[source]#
    +

    Function to read useful info about the calculation in calc_dir. Returned information will depend on the type of file that is provided.

    Parameters:
    -

    calc_dir – path pointing to the desired calculation

    +

    calc_dir – path pointing to the desired calculation.

    Returns:
    -

    Dictionary containing filenames and paths

    +

    Dictionary containing results about the calculation and AMS:

    +
    +
      +

    • ams_version (Result) – information about the AMS version used, see get_ams_version().

      • +

    • engine (str) – the engine that was used to perform the calculation, for example ‘adf’, ‘dftb’, …

      • +

    • job_id (str) – the ID of the job, can be used to check if two calculations are the same. Might also be used as a unique identifier for the calculation.

      • +

    • status (Result) – information about calculation status, see get_calculation_status().

      • +

    • is_multijob (bool) – whether the job was a multijob, for example a fragment analysis.

      • +

    • molecule (Result) – information about the input and output molecules and the molecular system in general, see get_molecules().

      • +

    • history (Result) – information about history variables, see get_history().

      • +
    +
    +

    +
    +
    +

    + +
    +
    +get_timing(calc_dir: str) → Result[source]#
    +

    Function to get the timings from the calculation.

    +
    +
    Parameters:
    +

    calc_dir – path pointing to the desired calculation.

    +
    +
    Returns:
    +

    Dictionary containing results about the timings:

    +
    +
      +

    • cpu (float) – time spent performing calculations on the cpu.

      • +

    • sys (float) – time spent by the system (file IO, process creation/destruction, etc …).

      • +

    • total (float) – total time spent by AMS on the calculation, can be larger than the sum of cpu and sys.

      • +
    +
    +

    @@ -469,6 +494,33 @@

    Submodules +
    +get_molecules(calc_dir: str) → Result[source]#
    +

    Function to get molecules from the calculation, including input, output and history molecules. +It will also add bonds to the molecule if they are given in the rkf file, else it will guess them.

    +
    +
    Parameters:
    +

    calc_dir – path pointing to the desired calculation.

    +
    +
    Returns:
    +

    Dictionary containing information about the molecular systems:

    +
    +
      +

    • number_of_atoms (int) – number of atoms in the molecule.

      • +

    • atom_numbers (list[int]) – list of atomic numbers for each atom in the molecule.

      • +

    • atom_symbols (list[str]) – list of elements for each atom in the molecule.

      • +

    • atom_masses (list[float]) – list of atomic masses for each atom in the molecule.

      • +

    • input (plams.Molecule) – molecule that was given in the input for the calculation.

      • +

    • output (plams.Molecule) – final molecule that was given as the output for the calculation. If the calculation was a singlepoint calculation output and input molecules will be the same.

      • +

    • frag_indices (numpy array[int] (1D)) – list of fragment indices for each atom in the molecule. The indices are given in the order of the atoms in the molecule.

      • +
    +
    +

    +
    +
    +

    +
    get_history(calc_dir: str) → Result[source]#
    @@ -514,53 +566,9 @@

    Submodules -
    -get_molecules(calc_dir: str) → Result[source]#
    -

    Function to get molecules from the calculation, including input, output and history molecules. -It will also add bonds to the molecule if they are given in the rkf file, else it will guess them.

    -
    -
    Parameters:
    -

    calc_dir – path pointing to the desired calculation.

    -
    -
    Returns:
    -

    Dictionary containing information about the molecular systems:

    -
    -
      -

    • number_of_atoms (int) – number of atoms in the molecule.

      • -

    • atom_numbers (list[int]) – list of atomic numbers for each atom in the molecule.

      • -

    • atom_symbols (list[str]) – list of elements for each atom in the molecule.

      • -

    • atom_masses (list[float]) – list of atomic masses for each atom in the molecule.

      • -

    • input (plams.Molecule) – molecule that was given in the input for the calculation.

      • -

    • output (plams.Molecule) – final molecule that was given as the output for the calculation. If the calculation was a singlepoint calculation output and input molecules will be the same.

      • -

    • frag_indices (numpy array[int] (1D)) – list of fragment indices for each atom in the molecule. The indices are given in the order of the atoms in the molecule.

      • -
    -
    -

    -
    -
    -

    - -
    -
    -get_timing(calc_dir: str) → Result[source]#
    -

    Function to get the timings from the calculation.

    -
    -
    Parameters:
    -

    calc_dir – path pointing to the desired calculation.

    -
    -
    Returns:
    -

    Dictionary containing results about the timings:

    -
    -
      -

    • cpu (float) – time spent performing calculations on the cpu.

      • -

    • sys (float) – time spent by the system (file IO, process creation/destruction, etc …).

      • -

    • total (float) – total time spent by AMS on the calculation, can be larger than the sum of cpu and sys.

      • -
    -
    -

    -
    -
    -
    +
    +get_ams_input(inp: str) → Result[source]#
    +

    @@ -593,26 +601,26 @@

    Submodules -
    -get(path: str) → KFReader[source]#
    -

    Retrieve an rkf reader from storage using its path. If the file was not opened yet, open it first and then store and return the new object.

    +
    +store(reader: KFReader) → None[source]#
    +

    Store an rkf reader in the cache. It can later be indexed by its path.

    Parameters:
    -

    path – path to the rkf file location.

    -
    -
    Returns:
    -

    An rkf file reader that can be used for reading data from a calculation.

    +

    reader – An rkf file reader object.

    -
    -store(reader: KFReader) → None[source]#
    -

    Store an rkf reader in the cache. It can later be indexed by its path.

    +
    +get(path: str) → KFReader[source]#
    +

    Retrieve an rkf reader from storage using its path. If the file was not opened yet, open it first and then store and return the new object.

    Parameters:
    -

    reader – An rkf file reader object.

    +

    path – path to the rkf file location.

    +
    +
    Returns:
    +

    An rkf file reader that can be used for reading data from a calculation.

    @@ -675,24 +683,21 @@

    Submodules -
    -get_calc_settings(info: Result) → Result[source]#
    -

    Function to read calculation settings for an ORCA calculation.

    +
    +get_version(info: Result) → Result[source]#
    +

    Function to get the ORCA version used in the calculation.

    Parameters:

    info – Result object containing ORCA calculation settings.

    Returns:
    -

    Result object containing properties from the ORCA calculation:

    +

    Result object containing results about the ORCA version:

      -

    • task (str) – the task that was set for the calculation.

      • -

    • unrestricted (bool) – whether or not the wavefunction is treated in an unrestricted manner.

      • -

    • used_qros (bool) - whether the reference wavefunction is transformed to a QRO wavefunction.

      • -

    • frequencies (bool) - whether vibrational frequencies were calculated.

      • -

    • charge (int) - the charge of the molecular system.

      • -

    • spin_polarization (int) - the spin-polarization of the molecular system.

      • -

    • multiplicity (int) - the multiplicity of the molecular system.

      • +

    • full (str) – the full version string as written by ORCA.

      • +

    • major (str) – major ORCA version.

      • +

    • minor (str) – minor ORCA version.

      • +

    • micro (str) – micro ORCA version.

    @@ -701,21 +706,21 @@

    Submodules -
    -get_calculation_status(info: Result) → Result[source]#
    -

    Function that returns the status of the ORCA calculation described in reader. In case of non-succes it will also give possible reasons for the errors/warnings.

    +
    +get_input(info: Result) → Result[source]#
    +

    Function that parses the input file for this ORCA calculation.

    Parameters:
    -

    info – Result object containing ORCA calculation information.

    +

    info – Result object containing ORCA calculation settings.

    Returns:
    -

    Result object containing information about the calculation status:

    +

    Result object containing information about the calculation input:

      -

    • fatal (bool) – True if calculation cannot be analysed correctly, False otherwise

      • -

    • reasons (list[str]) – list of reasons to explain the status, they can be errors, warnings, etc.

      • -

    • name (str) – calculation status written as a string, one of (“SUCCESS”, “RUNNING”, “UNKNOWN”, “SUCCESS(W)”, “FAILED”)

      • -

    • code (str) – calculation status written as a single character, one of (“S”, “R”, “U”, “W” “F”)

      • +

    • main (list[str]) - the main inputs for the calculation. These are the lines that start with a “!”.

      • +

    • sections (Result) - extra settings added to the calculation. These are the lines that start with a “%” and optionally end with “END” clause.

      • +

    • system (Result) - settings related to the molecular system. This includes charge, multiplicity and the coordinates.

      • +

    • task (str) - the task that was performed by the calculation, e.g. “SinglePoint”, “TransitionStateSearch”.

    @@ -724,24 +729,20 @@

    Submodules -
    -get_info(calc_dir: str) → Result[source]#
    -

    Function to read useful info about the calculation in calc_dir. Returned information will depend on the type of file that is provided.

    +
    +get_level_of_theory(info: Result) → Result[source]#
    +

    Function to get the level-of-theory from an input-file.

    Parameters:
    -

    calc_dir – path pointing to the desired calculation.

    +

    info – Result object containing ORCA calculation settings.

    Returns:
    -

    Result object containing results about the calculation and AMS:

    +

    Result object containing information about the level-of-theory:

      -

    • version (Result) – information about the AMS version used, see get_version().

      • -

    • files (Result) - paths to files that are important for this calculation.

      • -

    • input (Result) - information about the input of this calculation, see get_input().

      • -

    • level (Result) - information about the level of theory used for this calculation, see get_level_of_theory().

      • -

    • engine (str) – the engine that was used to perform the calculation, for example ‘adf’, ‘dftb’, …

      • -

    • status (Result) – information about calculation status, see get_calculation_status().

      • -

    • molecule (Result) – information about the input and output molecules and the molecular system in general, see get_molecules().

      • +

    • summary (str) - a summary string that gives the level-of-theory in a human-readable format.

      • +

    • basis.type (str) - the size/type of the basis-set.

      • +

    • UsedQROs (bool) - whether QROs were used.

    @@ -750,21 +751,24 @@

    Submodules -
    -get_input(info: Result) → Result[source]#
    -

    Function that parses the input file for this ORCA calculation.

    +
    +get_calc_settings(info: Result) → Result[source]#
    +

    Function to read calculation settings for an ORCA calculation.

    Parameters:

    info – Result object containing ORCA calculation settings.

    Returns:
    -

    Result object containing information about the calculation input:

    +

    Result object containing properties from the ORCA calculation:

      -

    • main (list[str]) - the main inputs for the calculation. These are the lines that start with a “!”.

      • -

    • sections (Result) - extra settings added to the calculation. These are the lines that start with a “%” and optionally end with “END” clause.

      • -

    • system (Result) - settings related to the molecular system. This includes charge, multiplicity and the coordinates.

      • -

    • task (str) - the task that was performed by the calculation, e.g. “SinglePoint”, “TransitionStateSearch”.

      • +

    • task (str) – the task that was set for the calculation.

      • +

    • unrestricted (bool) – whether or not the wavefunction is treated in an unrestricted manner.

      • +

    • used_qros (bool) - whether the reference wavefunction is transformed to a QRO wavefunction.

      • +

    • frequencies (bool) - whether vibrational frequencies were calculated.

      • +

    • charge (int) - the charge of the molecular system.

      • +

    • spin_polarization (int) - the spin-polarization of the molecular system.

      • +

    • multiplicity (int) - the multiplicity of the molecular system.

    @@ -773,20 +777,21 @@

    Submodules -
    -get_level_of_theory(info: Result) → Result[source]#
    -

    Function to get the level-of-theory from an input-file.

    +
    +get_calculation_status(info: Result) → Result[source]#
    +

    Function that returns the status of the ORCA calculation described in reader. In case of non-succes it will also give possible reasons for the errors/warnings.

    Parameters:
    -

    info – Result object containing ORCA calculation settings.

    +

    info – Result object containing ORCA calculation information.

    Returns:
    -

    Result object containing information about the level-of-theory:

    +

    Result object containing information about the calculation status:

      -

    • summary (str) - a summary string that gives the level-of-theory in a human-readable format.

      • -

    • basis.type (str) - the size/type of the basis-set.

      • -

    • UsedQROs (bool) - whether QROs were used.

      • +

    • fatal (bool) – True if calculation cannot be analysed correctly, False otherwise

      • +

    • reasons (list[str]) – list of reasons to explain the status, they can be errors, warnings, etc.

      • +

    • name (str) – calculation status written as a string, one of (“SUCCESS”, “RUNNING”, “UNKNOWN”, “SUCCESS(W)”, “FAILED”)

      • +

    • code (str) – calculation status written as a single character, one of (“S”, “R”, “U”, “W” “F”)

    @@ -817,33 +822,24 @@

    Submodules -
    -get_properties(info: Result) → Result[source]#
    -

    Function to get properties from an ORCA calculation.

    +
    +get_info(calc_dir: str) → Result[source]#
    +

    Function to read useful info about the calculation in calc_dir. Returned information will depend on the type of file that is provided.

    Parameters:
    -

    info – Result object containing ORCA properties.

    +

    calc_dir – path pointing to the desired calculation.

    Returns:
    -

    Result object containing properties from the ORCA calculation:

    +

    Result object containing results about the calculation and AMS:

      -

    • energy.bond (float) – total bonding energy (\(\text{kcal mol}^-1\)).

      • -

    • energy.enthalpy (float) – enthalpy (\(\text{kcal mol}^-1\)). Only obtained if vibrational modes were calculated.

      • -

    • energy.entropy (float) – entropy (\(\text{kcal mol}^-1\)). Only obtained if vibrational modes were calculated.

      • -

    • energy.gibbs (float) – Gibb’s free energy (\(\text{kcal mol}^-1\)). Only obtained if vibrational modes were calculated.

      • -

    • energy.[method] (float) - total energy (\(\text{kcal mol}^-1\)) at a certain level (HF, MP2, CCSD, …). This is the sum of energy.HF and energy.[method]_corr.

      • -

    • energy.[method]_corr (float) - electron correlation energy (\(\text{kcal mol}^-1\)) at a certain level (HF, MP2, CCSD, …).

      • -

    • vibrations.number_of_modes (int) – number of vibrational modes for this molecule, 3N-5 for non-linear molecules and 3N-6 for linear molecules, where N is the number of atoms.

      • -

    • vibrations.number_of_imaginary_modes (int) – number of imaginary vibrational modes for this molecule.

      • -

    • vibrations.frequencies (list[float]) – vibrational frequencies associated with the vibrational modes, sorted from low to high (\(\text{cm}^-1\)).

      • -

    • vibrations.intensities (list[float]) – vibrational intensities associated with the vibrational modes (\(\text{km mol}^-1\)). In ORCA, intensities of imaginary modes are set to 0.

      • -

    • vibrations.modes (list[float]) – list of vibrational modes sorted from low frequency to high frequency.

      • -

    • vibrations.character (str) – the PES character of the molecular system. Either “minimum”, “transitionstate” or “saddlepoint(n_imag)”, for 0, 1, n_imag number of imaginary frequencies.

      • -

    • t1 - T1 diagnostic for the highest level of correlation chosen. Used to check the validity of the reference wavefunction.

      • -

    • s2 - expectation value of the \(S^2\) operator.

      • -

    • s2_expected - ideal expectation value of the \(S^2\) operator.

      • -

    • spin_contamination - the amount of spin-contamination observed in this calculation. It is equal to (s2 - s2_expected) / (s2_expected). Ideally this value should be below 0.1.

      • +

    • version (Result) – information about the AMS version used, see get_version().

      • +

    • files (Result) - paths to files that are important for this calculation.

      • +

    • input (Result) - information about the input of this calculation, see get_input().

      • +

    • level (Result) - information about the level of theory used for this calculation, see get_level_of_theory().

      • +

    • engine (str) – the engine that was used to perform the calculation, for example ‘adf’, ‘dftb’, …

      • +

    • status (Result) – information about calculation status, see get_calculation_status().

      • +

    • molecule (Result) – information about the input and output molecules and the molecular system in general, see get_molecules().

    @@ -852,21 +848,23 @@

    Submodules -
    -get_version(info: Result) → Result[source]#
    -

    Function to get the ORCA version used in the calculation.

    +
    +get_vibrations(lines)[source]#
    +

    Function to read vibrational data of an ORCA calculation.

    Parameters:
    -

    info – Result object containing ORCA calculation settings.

    +

    lines – Lines in the output file of the ORCA calculation.

    Returns:
    -

    Result object containing results about the ORCA version:

    +

    Result object containing vibrational properties from the ORCA calculation:

      -

    • full (str) – the full version string as written by ORCA.

      • -

    • major (str) – major ORCA version.

      • -

    • minor (str) – minor ORCA version.

      • -

    • micro (str) – micro ORCA version.

      • +

    • number_of_modes (int) – number of vibrational modes for this molecule, 3N-5 for non-linear molecules and 3N-6 for linear molecules, where N is the number of atoms.

      • +

    • number_of_imaginary_modes (int) – number of imaginary vibrational modes for this molecule.

      • +

    • frequencies (list[float]) – vibrational frequencies associated with the vibrational modes, sorted from low to high (\(\text{cm}^-1\)).

      • +

    • intensities (list[float]) – vibrational intensities associated with the vibrational modes (\(\text{km mol}^-1\)). In ORCA, intensities of imaginary modes are set to 0.

      • +

    • modes (list[float]) – list of vibrational modes sorted from low frequency to high frequency.

      • +

    • character (str) – the PES character of the molecular system. Either “minimum”, “transitionstate” or “saddlepoint(n_imag)”, for 0, 1, n_imag number of imaginary frequencies.

    @@ -875,23 +873,33 @@

    Submodules -
    -get_vibrations(lines)[source]#
    -

    Function to read vibrational data of an ORCA calculation.

    +
    +get_properties(info: Result) → Result[source]#
    +

    Function to get properties from an ORCA calculation.

    Parameters:
    -

    lines – Lines in the output file of the ORCA calculation.

    +

    info – Result object containing ORCA properties.

    Returns:
    -

    Result object containing vibrational properties from the ORCA calculation:

    +

    Result object containing properties from the ORCA calculation:

      -

    • number_of_modes (int) – number of vibrational modes for this molecule, 3N-5 for non-linear molecules and 3N-6 for linear molecules, where N is the number of atoms.

      • -

    • number_of_imaginary_modes (int) – number of imaginary vibrational modes for this molecule.

      • -

    • frequencies (list[float]) – vibrational frequencies associated with the vibrational modes, sorted from low to high (\(\text{cm}^-1\)).

      • -

    • intensities (list[float]) – vibrational intensities associated with the vibrational modes (\(\text{km mol}^-1\)). In ORCA, intensities of imaginary modes are set to 0.

      • -

    • modes (list[float]) – list of vibrational modes sorted from low frequency to high frequency.

      • -

    • character (str) – the PES character of the molecular system. Either “minimum”, “transitionstate” or “saddlepoint(n_imag)”, for 0, 1, n_imag number of imaginary frequencies.

      • +

    • energy.bond (float) – total bonding energy (\(\text{kcal mol}^-1\)).

      • +

    • energy.enthalpy (float) – enthalpy (\(\text{kcal mol}^-1\)). Only obtained if vibrational modes were calculated.

      • +

    • energy.entropy (float) – entropy (\(\text{kcal mol}^-1\)). Only obtained if vibrational modes were calculated.

      • +

    • energy.gibbs (float) – Gibb’s free energy (\(\text{kcal mol}^-1\)). Only obtained if vibrational modes were calculated.

      • +

    • energy.[method] (float) - total energy (\(\text{kcal mol}^-1\)) at a certain level (HF, MP2, CCSD, …). This is the sum of energy.HF and energy.[method]_corr.

      • +

    • energy.[method]_corr (float) - electron correlation energy (\(\text{kcal mol}^-1\)) at a certain level (HF, MP2, CCSD, …).

      • +

    • vibrations.number_of_modes (int) – number of vibrational modes for this molecule, 3N-5 for non-linear molecules and 3N-6 for linear molecules, where N is the number of atoms.

      • +

    • vibrations.number_of_imaginary_modes (int) – number of imaginary vibrational modes for this molecule.

      • +

    • vibrations.frequencies (list[float]) – vibrational frequencies associated with the vibrational modes, sorted from low to high (\(\text{cm}^-1\)).

      • +

    • vibrations.intensities (list[float]) – vibrational intensities associated with the vibrational modes (\(\text{km mol}^-1\)). In ORCA, intensities of imaginary modes are set to 0.

      • +

    • vibrations.modes (list[float]) – list of vibrational modes sorted from low frequency to high frequency.

      • +

    • vibrations.character (str) – the PES character of the molecular system. Either “minimum”, “transitionstate” or “saddlepoint(n_imag)”, for 0, 1, n_imag number of imaginary frequencies.

      • +

    • t1 - T1 diagnostic for the highest level of correlation chosen. Used to check the validity of the reference wavefunction.

      • +

    • s2 - expectation value of the \(S^2\) operator.

      • +

    • s2_expected - ideal expectation value of the \(S^2\) operator.

      • +

    • spin_contamination - the amount of spin-contamination observed in this calculation. It is equal to (s2 - s2_expected) / (s2_expected). Ideally this value should be below 0.1.

    @@ -910,17 +918,16 @@

    Submodules -
    -as_plams_settings()[source]#
    -

    Returns this Result object as a plams.Settings object.

    +
    +items()[source]#
    +

    We override the items method from dict in order to skip certain keys. We want to hide keys starting and ending +with dunders, as they should not be exposed to the user.

    -
    -get_multi_key(key: str)[source]#
    -

    Method that returns the value of a “multikey”. The multikey is multiple keys joined by dots. -E.g. res.properties.energy.bond can be gotten by calling res.get_multi_key(“properties.energy.bond”)

    -
    +
    +keys() → a set-like object providing a view on D's keys[source]#
    +

    @@ -929,21 +936,22 @@

    Submodules -
    -items()[source]#
    -

    We override the items method from dict in order to skip certain keys. We want to hide keys starting and ending -with dunders, as they should not be exposed to the user.

    +
    +prune()[source]#
    +

    Remove empty paths of this object.

    -
    -keys() → a set-like object providing a view on D's keys[source]#
    -
    +
    +get_multi_key(key: str)[source]#
    +

    Method that returns the value of a “multikey”. The multikey is multiple keys joined by dots. +E.g. res.properties.energy.bond can be gotten by calling res.get_multi_key(“properties.energy.bond”)

    +

    -
    -prune()[source]#
    -

    Remove empty paths of this object.

    +
    +as_plams_settings()[source]#
    +

    Returns this Result object as a plams.Settings object.

    @@ -1019,12 +1027,12 @@

    Submodules

    previous

    -

    tcutility.atom_data_info package

    +

    tcutility.job package

     SubmodulesSubmodules
  • tcutility.results.adf module
  • tcutility.results.ams module
  • tcutility.results.cache module
    • -
  • get()
  • store()
    • +
  • get()
  • unload()
    • @@ -1090,25 +1098,25 @@

    Submodulestcutility.results.orca module
  • tcutility.results.result module diff --git a/docs/_build/html/api/tcutility.typing.html b/docs/_build/html/api/tcutility.typing.html index 382aca5a..f54a493d 100644 --- a/docs/_build/html/api/tcutility.typing.html +++ b/docs/_build/html/api/tcutility.typing.html @@ -29,6 +29,8 @@ + + @@ -38,6 +40,8 @@ + + @@ -211,7 +215,7 @@
  • tcutility.analysis.vibration package
    • -
  • tcutility.atom_data_info package
    • +
  • tcutility.job package
  • tcutility.results package
  • tcutility.typing package
    • diff --git a/docs/_build/html/examples.html b/docs/_build/html/examples.html new file mode 100644 index 00000000..454da673 --- /dev/null +++ b/docs/_build/html/examples.html @@ -0,0 +1,368 @@ + + + + + + + + + + + Examples — TCutility v0.7.2 documentation + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + +
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    Examples#

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    tcutility.results package#

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    tcutility.job package#

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    tcutility package#

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    T

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      +
    • table() (in module tcutility.log) +
      • +
    • + tcutility + +
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    • + tcutility.analysis + +
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      • +
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    • + tcutility.analysis.vibration + +
      • +
    • + tcutility.analysis.vibration.ts_vibration + +
      • +
    • + tcutility.cache + +
      • +
    • + tcutility.constants + +
      • +
    • + tcutility.formula + +
      • +
    • + tcutility.geometry + +
      • +
    • + tcutility.job + +
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      • +
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    +

    TCutility v0.7.2 documentation#

    +

    TCutility is a Python library containing many helper functions and classes for use in programs written in the TheoCheM group.

    +
    + +
    +
    +

    Extra (utility) modules are:

    + +
    +
    +

    Full API:

    + +
    +
    +
    +

    Indices and tables#

    + +
    +

    Note

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    This library is under heavy development, so there are no guarantees that older code will work with newer versions.

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    + + \ No newline at end of file diff --git a/docs/_build/html/searchindex.js b/docs/_build/html/searchindex.js new file mode 100644 index 00000000..8d9f411f --- /dev/null +++ b/docs/_build/html/searchindex.js @@ -0,0 +1 @@ +Search.setIndex({"docnames": ["analysis/analysis", "analysis/transition_state_analysis", "analysis/vdd_charge_analysis", "api/modules", "api/tcutility", "api/tcutility.analysis", "api/tcutility.analysis.vdd", "api/tcutility.analysis.vibration", "api/tcutility.atom_data_info", "api/tcutility.job", "api/tcutility.results", "api/tcutility.typing", "examples", "index", "tcutility.constants", "tcutility.job", "tcutility.results"], "filenames": ["analysis/analysis.rst", "analysis/transition_state_analysis.rst", "analysis/vdd_charge_analysis.rst", "api/modules.rst", "api/tcutility.rst", "api/tcutility.analysis.rst", "api/tcutility.analysis.vdd.rst", "api/tcutility.analysis.vibration.rst", "api/tcutility.atom_data_info.rst", "api/tcutility.job.rst", 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"module-tcutility.analysis.vibration.ts_vibration"]], "validate_transitionstate() (in module tcutility.analysis.vibration.ts_vibration)": [[7, "tcutility.analysis.vibration.ts_vibration.validate_transitionstate"]], "adffragmentjob (class in tcutility.job.adf)": [[9, "tcutility.job.adf.ADFFragmentJob"]], "adfjob (class in tcutility.job.adf)": [[9, "tcutility.job.adf.ADFJob"]], "amsjob (class in tcutility.job.ams)": [[9, "tcutility.job.ams.AMSJob"]], "crestjob (class in tcutility.job.crest)": [[9, "tcutility.job.crest.CRESTJob"]], "dftbjob (class in tcutility.job.dftb)": [[9, "tcutility.job.dftb.DFTBJob"]], "job (class in tcutility.job.generic)": [[9, "tcutility.job.generic.Job"]], "nmrjob (class in tcutility.job.nmr)": [[9, "tcutility.job.nmr.NMRJob"]], "orcajob (class in tcutility.job.orca)": [[9, "tcutility.job.orca.ORCAJob"]], "qcgjob (class in tcutility.job.crest)": [[9, "tcutility.job.crest.QCGJob"]], "scf_convergence() (adfjob method)": [[9, "tcutility.job.adf.ADFJob.SCF_convergence"]], "add_fragment() (adffragmentjob method)": [[9, "tcutility.job.adf.ADFFragmentJob.add_fragment"]], "add_nics_point() (nmrjob method)": [[9, "tcutility.job.nmr.NMRJob.add_nics_point"]], "add_postamble() (job method)": [[9, "tcutility.job.generic.Job.add_postamble"]], "add_preamble() (job method)": [[9, "tcutility.job.generic.Job.add_preamble"]], "alpb() (qcgjob method)": [[9, "tcutility.job.crest.QCGJob.alpb"]], "basis_set() (adfjob method)": [[9, "tcutility.job.adf.ADFJob.basis_set"]], "best_conformer_path (crestjob property)": [[9, "tcutility.job.crest.CRESTJob.best_conformer_path"]], "best_ensemble_path (qcgjob property)": [[9, "tcutility.job.crest.QCGJob.best_ensemble_path"]], "can_skip() (job method)": [[9, "tcutility.job.generic.Job.can_skip"]], "charge() (amsjob method)": [[9, "tcutility.job.ams.AMSJob.charge"]], "charge() (crestjob method)": [[9, "tcutility.job.crest.CRESTJob.charge"]], "charge() (orcajob method)": [[9, "tcutility.job.orca.ORCAJob.charge"]], "conformer_directory (crestjob property)": [[9, "tcutility.job.crest.CRESTJob.conformer_directory"]], "dependency() (job method)": [[9, "tcutility.job.generic.Job.dependency"]], "ensemble_directory (qcgjob property)": [[9, "tcutility.job.crest.QCGJob.ensemble_directory"]], "ensemble_mode() (qcgjob method)": [[9, "tcutility.job.crest.QCGJob.ensemble_mode"]], "functional() (adfjob method)": [[9, "tcutility.job.adf.ADFJob.functional"]], "geometry_convergence() (amsjob method)": [[9, "tcutility.job.ams.AMSJob.geometry_convergence"]], "get_conformer_xyz() (crestjob method)": [[9, "tcutility.job.crest.CRESTJob.get_conformer_xyz"]], "get_ensemble_xyz() (qcgjob method)": [[9, "tcutility.job.crest.QCGJob.get_ensemble_xyz"]], "get_input() (orcajob method)": [[9, "tcutility.job.orca.ORCAJob.get_input"]], "get_memory_usage() (orcajob method)": [[9, "tcutility.job.orca.ORCAJob.get_memory_usage"]], "get_rotamer_xyz() (crestjob method)": [[9, 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"optimization() (orcajob method)": [[9, "tcutility.job.orca.ORCAJob.optimization"]], "output_mol_path (amsjob property)": [[9, "tcutility.job.ams.AMSJob.output_mol_path"]], "output_mol_path (job property)": [[9, "tcutility.job.generic.Job.output_mol_path"]], "quality() (adfjob method)": [[9, "tcutility.job.adf.ADFJob.quality"]], "relativity() (adfjob method)": [[9, "tcutility.job.adf.ADFJob.relativity"]], "rotamer_directory (crestjob property)": [[9, "tcutility.job.crest.CRESTJob.rotamer_directory"]], "run() (adffragmentjob method)": [[9, "tcutility.job.adf.ADFFragmentJob.run"]], "run() (job method)": [[9, "tcutility.job.generic.Job.run"]], "runfile_path (job property)": [[9, "tcutility.job.generic.Job.runfile_path"]], "sbatch() (job method)": [[9, "tcutility.job.generic.Job.sbatch"]], "single_point() (amsjob method)": [[9, "tcutility.job.ams.AMSJob.single_point"]], "single_point() (orcajob method)": [[9, "tcutility.job.orca.ORCAJob.single_point"]], "solvent() (adfjob method)": [[9, "tcutility.job.adf.ADFJob.solvent"]], "solvent() (dftbjob method)": [[9, "tcutility.job.dftb.DFTBJob.solvent"]], "solvent() (qcgjob method)": [[9, "tcutility.job.crest.QCGJob.solvent"]], "spin_polarization() (adfjob method)": [[9, "tcutility.job.adf.ADFJob.spin_polarization"]], "spin_polarization() (crestjob method)": [[9, "tcutility.job.crest.CRESTJob.spin_polarization"]], "spin_polarization() (orcajob method)": [[9, "tcutility.job.orca.ORCAJob.spin_polarization"]], "tcutility.job": [[9, "module-tcutility.job"]], "tcutility.job.adf": [[9, "module-tcutility.job.adf"]], "tcutility.job.ams": [[9, "module-tcutility.job.ams"]], "tcutility.job.crest": [[9, "module-tcutility.job.crest"]], "tcutility.job.dftb": [[9, "module-tcutility.job.dftb"]], "tcutility.job.generic": [[9, "module-tcutility.job.generic"]], "tcutility.job.nmr": [[9, "module-tcutility.job.nmr"]], "tcutility.job.orca": [[9, "module-tcutility.job.orca"]], "transition_state() (amsjob method)": [[9, "tcutility.job.ams.AMSJob.transition_state"]], "transition_state() (orcajob method)": [[9, "tcutility.job.orca.ORCAJob.transition_state"]], "unrestricted() (adfjob method)": [[9, "tcutility.job.adf.ADFJob.unrestricted"]], "vibrations() (amsjob method)": [[9, "tcutility.job.ams.AMSJob.vibrations"]], "vibrations() (orcajob method)": [[9, "tcutility.job.orca.ORCAJob.vibrations"]], "workdir (job property)": [[9, "tcutility.job.generic.Job.workdir"]], "result (class in tcutility.results.result)": [[10, "tcutility.results.result.Result"]], "trackkfreader (class in tcutility.results.cache)": [[10, "tcutility.results.cache.TrackKFReader"]], "as_plams_settings() (result method)": [[10, "tcutility.results.result.Result.as_plams_settings"]], "get() (in module tcutility.results.cache)": [[10, "tcutility.results.cache.get"]], "get_ams_info() (in module tcutility.results.ams)": [[10, "tcutility.results.ams.get_ams_info"]], "get_ams_input() (in module tcutility.results.ams)": [[10, "tcutility.results.ams.get_ams_input"]], "get_ams_version() (in module tcutility.results.ams)": [[10, "tcutility.results.ams.get_ams_version"]], "get_calc_files() (in module tcutility.results.ams)": [[10, "tcutility.results.ams.get_calc_files"]], "get_calc_files() (in module tcutility.results.orca)": [[10, "tcutility.results.orca.get_calc_files"]], "get_calc_settings() (in module tcutility.results.adf)": [[10, "tcutility.results.adf.get_calc_settings"]], "get_calc_settings() (in module tcutility.results.dftb)": [[10, "tcutility.results.dftb.get_calc_settings"]], "get_calc_settings() (in module tcutility.results.orca)": [[10, "tcutility.results.orca.get_calc_settings"]], "get_calculation_status() (in module tcutility.results.ams)": [[10, "tcutility.results.ams.get_calculation_status"]], "get_calculation_status() (in module tcutility.results.orca)": [[10, "tcutility.results.orca.get_calculation_status"]], "get_history() (in module tcutility.results.ams)": [[10, "tcutility.results.ams.get_history"]], "get_info() (in module tcutility.results)": [[10, "tcutility.results.get_info"]], "get_info() (in module tcutility.results.orca)": [[10, "tcutility.results.orca.get_info"]], "get_input() (in module tcutility.results.orca)": [[10, "tcutility.results.orca.get_input"]], "get_input_blocks() (in module tcutility.results.ams)": [[10, "tcutility.results.ams.get_input_blocks"]], "get_level_of_theory() (in module tcutility.results.adf)": [[10, "tcutility.results.adf.get_level_of_theory"]], "get_level_of_theory() (in module tcutility.results.orca)": [[10, "tcutility.results.orca.get_level_of_theory"]], "get_molecules() (in module tcutility.results.ams)": [[10, "tcutility.results.ams.get_molecules"]], "get_molecules() (in module tcutility.results.orca)": [[10, "tcutility.results.orca.get_molecules"]], "get_multi_key() (result method)": [[10, "tcutility.results.result.Result.get_multi_key"]], "get_parent_tree() (result method)": [[10, "tcutility.results.result.Result.get_parent_tree"]], "get_properties() (in module tcutility.results.adf)": [[10, "tcutility.results.adf.get_properties"]], "get_properties() (in module tcutility.results.dftb)": [[10, "tcutility.results.dftb.get_properties"]], "get_properties() (in module tcutility.results.orca)": [[10, "tcutility.results.orca.get_properties"]], "get_timing() (in module tcutility.results.ams)": [[10, "tcutility.results.ams.get_timing"]], "get_version() (in module tcutility.results.orca)": [[10, "tcutility.results.orca.get_version"]], "get_vibrations() (in module tcutility.results.orca)": [[10, "tcutility.results.orca.get_vibrations"]], "items() (result method)": [[10, "tcutility.results.result.Result.items"]], "keys() (result method)": [[10, "tcutility.results.result.Result.keys"]], "prune() (result method)": [[10, "tcutility.results.result.Result.prune"]], "read() (trackkfreader method)": [[10, "tcutility.results.cache.TrackKFReader.read"]], "read() (in module tcutility.results)": [[10, "tcutility.results.read"]], "store() (in module tcutility.results.cache)": [[10, "tcutility.results.cache.store"]], "tcutility.results": [[10, "module-tcutility.results"]], "tcutility.results.adf": [[10, "module-tcutility.results.adf"]], "tcutility.results.ams": [[10, "module-tcutility.results.ams"]], "tcutility.results.cache": [[10, "module-tcutility.results.cache"]], "tcutility.results.dftb": [[10, "module-tcutility.results.dftb"]], "tcutility.results.orca": [[10, "module-tcutility.results.orca"]], "tcutility.results.result": [[10, "module-tcutility.results.result"]], "unload() (in module tcutility.results.cache)": [[10, "tcutility.results.cache.unload"]], "tcutility.typing": [[11, "module-tcutility.typing"]], "tcutility.typing.arrays": [[11, "module-tcutility.typing.arrays"]]}}) \ No newline at end of file diff --git a/docs/_build/html/tcutility.constants.html b/docs/_build/html/tcutility.constants.html new file mode 100644 index 00000000..0f709826 --- 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    tcutility.constants package#

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    A small package containing some helpful constants used internally.

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    Setup workflows with tcutility.job#

    +
    +

    Overview#

    +

    This module offers you the tools to efficiently and easily build computational workflows with various engines. +The module defines usefull classes that do all the heavy lifting (input and runscript preparation) in the background, while ensuring correctness of the generated inputs

    +
    +

    Job classes#

    +

    Jobs are run using subclasses of the Job class. The base Job class handles setting up directories and running the calculations.

    +

    The Job subclasses are also context-managers, which results in cleaner and more error-proof code:

    +
     1from tcutility.job import ADFJob
+ 2
+ 3# job classes are also context-managers
+ 4# when exiting the context-manager the job will automatically be run
+ 5# this ensures you won't forget to start the job
+ 6with ADFJob() as job:
+ 7    job.molecule('example.xyz')
+ 8
+ 9# you can also not use the context-manager
+10# in that case, don't forget to run the job
+11job = ADFJob()
+12job.molecule('example.xyz')
+13job.run()
+
    +
    +

    You can control where a calculation is run by changing the job.name and job.rundir properties.

    +
    1from tcutility.job import ADFJob
+2
+3with ADFJob() as job:
+4    job.molecule('example.xyz')
+5    job.rundir = './calc_dir/molecule_1'
+6    job.name = 'ADF_calculation'
+7
+8print(job.workdir)
+
    +
    +

    This script will run a single point calculation using ADF in the working directory ./calc_dir/molecule_1/ADF_calculation. You can access the full path to the working directory using the job.workdir property.

    +
    +
    +

    Slurm support#

    +

    One usefull feature is that the Job class detects if slurm is able to be used on the platform the script is running on. If slurm is available, jobs will be submitted using sbatch instead of ran locally. It is possible to set any sbatch option you would like.

    +
    1from tcutility.job import ADFJob
+2
+3with ADFJob() as job:
+4    job.molecule('example.xyz')
+5    # we can set any sbatch settings using the job.sbatch() method
+6    # in this case, we set the partition to 'tc' and the number of cores to 32
+7    job.sbatch(p='tc', n=32)
+
    +
    +
    +
    +

    Job dependencies#

    +

    It is possible to setup dependencies between jobs. This allows you to use the results of one calculation as input for a different calculation.

    +
     1from tcutility.job import ADFJob, CRESTJob
+ 2
+ 3# submit and run a CREST calculation
+ 4with CRESTJob() as crest_job:
+ 5    crest_job.molecule('input.xyz')
+ 6    crest_job.sbatch(p='tc', n=32)
+ 7
+ 8    crest_job.rundir = './calculations/molecule_1'
+ 9    crest_job.name = 'CREST'
+10
+11# get the 10 lowest conformers using the crest_job.get_conformer_xyz() method
+12for i, conformer_xyz in enumerate(crest_job.get_conformer_xyz(10)):
+13    # set up the ADF calculation
+14    with ADFJob() as opt_job:
+15        # make the ADFJob depend on the CRESTJob
+16        # slurm will wait for the CRESTJob to finish before starting the ADFJob
+17        opt_job.dependency(crest_job)
+18        # you can set a file to an xyz-file
+19        # that does not exist yet as the molecule
+20        opt_job.molecule(conformer_xyz)
+21        opt_job.sbatch(p='tc', n=16)
+22
+23        opt_job.functional('OLYP-D3(BJ)')
+24        opt_job.basis_set('TZ2P')
+25        opt_job.quality('Good')
+26        opt_job.optimization()
+27
+28        opt_job.rundir = './calculations/molecule_1'
+29        opt_job.name = f'conformer_{i}'
+
    +
    +

    This script will first setup and submit a CRESTJob calculation to generate conformers for the structure in input.xyz. It will then submit geometry optimizations for the 10 lowest conformers using ADFJob at the OLYP-D3(BJ)/TZ2P level of theory. Slurm will first wait for the CRESTJob calculation to finish before starting the ADFJob calculations.

    +
    +
    +

    Supported engines#

    +

    We currently support the following engines and job classes:

    + +

    See the API Documentation for an overview of the Job classes offered by tcutility.job module.

    +
    +

    Note

    +

    If you want support for new engines/classes, please open an issue on our GitHub page, or let one of the developers know!

    +
    +
    +
    +
    +

    Requirements#

    +

    To run calculations related to the Amsterdam Modelling Suite (AMS) you will require a license.

    +

    For ORCA calculations you will need to add the ORCA executable to your PATH.

    +
    +
    +

    Examples#

    +

    A few typical use-cases are given below. Click here for a full overview of all examples.

    +

    It is quite easy to set up calculations using the tcutility.job package. +For example, if we want to run a simple geometry optimization using ADF we can use the ADFJob class.

    +

    In this case we are optimizing the water dimer at the BP86-D3(BJ)/TZ2P level. +To handle the ADF settings you can refer to the GUI. For example, to use a specific functional simply enter the name of the functional as it appears in the ADF GUI. The same applies to pretty much all settings. The ADFJob class will handle everything in the background for you.

    +

    The job will be run in the ./calculations/GO_water_dimer directory. The tcutility.job package will handle running of the calculation as well. It will detect if your platform supports slurm. If it does, it will use sbatch to run your calculations. Otherwise, it will simply run the calculation locally.

    +
    +
     1from tcutility.job import ADFJob
+ 2
+ 3# define a new job using the Job context-manager
+ 4with ADFJob() as job:
+ 5	# add the molecule
+ 6	job.molecule('water_dimer.xyz')
+ 7
+ 8	# set the rundir and name of the job, they will 
+ 9	# determine where the job will run
+10	job.rundir = 'calculations'
+11	job.name = 'GO_water_dimer'
+12	
+13	# set the ADF settings
+14	job.functional('BP86-D3(BJ)')
+15	job.basis_set('TZ2P')
+16	job.quality('Good')
+17
+18	# set the job task
+19	job.optimization()
+
    +
    +
    +

    Another common usage of ADF is running a fragment calculation. This calculation requires setting up three different ADF jobs. Using the tcutility.job package allows you to set up these kinds of jobs in as little as 8 lines of code.

    +

    In this case we make use of a special xyz file format (see tcutility.molecule.guess_fragments()) which specifies the fragments. This saves us some work in setting up the calculations.

    +
    +
     1from tcutility.job import ADFFragmentJob
+ 2from tcutility import molecule
+ 3
+ 4# load a molecule
+ 5mol = molecule.load('NH3BH3.xyz')
+ 6
+ 7# define a new job using the Job context-manager
+ 8with ADFFragmentJob() as job:
+ 9	# add the molecule
+10	job.molecule(mol)
+11	# add the fragments. The fragment atoms are defined in the input xyz file
+12	for fragment_name, fragment in molecule.guess_fragments(mol).items():
+13		job.add_fragment(fragment, fragment_name)
+
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    Reading a calculation#

    +

    The tcutility.results package enables you to easily retrieve information and results from a calculation done using AMS. +This includes results and settings from AMS as well as the calculation engine used (e.g. ADF, BAND, DFTB, …). +Recommended usage is to use the tcutility.results.read() function to read the information. +One can also access specific information by calling one the functions in the submodules below. +Information will be given as tcutility.results.result.Result objects and can be used just like a dict.

    +
    >>> import TCutility.results
+>>> calc_dir = '../test/fixtures/ethanol'
+>>> info = TCutility.results.read(calc_dir)
+>>> info.engine
+adf
+>>> info.ams_version.full
+2022.103 r104886 (2022-06-17)
+>>> info.adf.symmetry
+{'group': 'C(S)', 'labels': ['AA', 'AAA']}
+>>> info.properties.energy.orbint
+{'AA': -2738.644830445246,
+'AAA': -1056.9706925183411,
+'total': -3795.615522963587}
+>>> info.properties.vibrations.number_of_imag_modes
+0
+
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    + Created using Sphinx 7.2.6. +
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    + + \ No newline at end of file diff --git a/docs/api/modules.rst b/docs/api/modules.rst new file mode 100644 index 00000000..8708b821 --- /dev/null +++ b/docs/api/modules.rst @@ -0,0 +1,7 @@ +tcutility +========= + +.. toctree:: + :maxdepth: 4 + + tcutility diff --git a/docs/api/tcutility.job.rst b/docs/api/tcutility.job.rst new file mode 100644 index 00000000..4bcb6dba --- /dev/null +++ b/docs/api/tcutility.job.rst @@ -0,0 +1,69 @@ +tcutility.job package +===================== + +Submodules +---------- + +tcutility.job.adf module +------------------------ + +.. automodule:: tcutility.job.adf + :members: + :undoc-members: + :show-inheritance: + +tcutility.job.ams module +------------------------ + +.. automodule:: tcutility.job.ams + :members: + :undoc-members: + :show-inheritance: + +tcutility.job.crest module +-------------------------- + +.. automodule:: tcutility.job.crest + :members: + :undoc-members: + :show-inheritance: + +tcutility.job.dftb module +------------------------- + +.. automodule:: tcutility.job.dftb + :members: + :undoc-members: + :show-inheritance: + +tcutility.job.generic module +---------------------------- + +.. automodule:: tcutility.job.generic + :members: + :undoc-members: + :show-inheritance: + +tcutility.job.nmr module +------------------------ + +.. automodule:: tcutility.job.nmr + :members: + :undoc-members: + :show-inheritance: + +tcutility.job.orca module +------------------------- + +.. automodule:: tcutility.job.orca + :members: + :undoc-members: + :show-inheritance: + +Module contents +--------------- + +.. automodule:: tcutility.job + :members: + :undoc-members: + :show-inheritance: diff --git a/docs/api/tcutility.rst b/docs/api/tcutility.rst index 263b1886..87a19c36 100644 --- a/docs/api/tcutility.rst +++ b/docs/api/tcutility.rst @@ -8,17 +8,17 @@ Subpackages :maxdepth: 4 tcutility.analysis - tcutility.atom_data_info + tcutility.job tcutility.results tcutility.typing Submodules ---------- -tcutility.atom\_data module ---------------------------- +tcutility.cache module +---------------------- -.. automodule:: tcutility.atom_data +.. automodule:: tcutility.cache :members: :undoc-members: :show-inheritance:

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