diff --git a/docs/_build/doctrees/TCutility.doctree b/docs/_build/doctrees/TCutility.doctree index 52eb6a61..296fa78d 100644 Binary files a/docs/_build/doctrees/TCutility.doctree and b/docs/_build/doctrees/TCutility.doctree differ diff --git a/docs/_build/doctrees/TCutility.results.doctree b/docs/_build/doctrees/TCutility.results.doctree index 24776be5..458581c8 100644 Binary files a/docs/_build/doctrees/TCutility.results.doctree and b/docs/_build/doctrees/TCutility.results.doctree differ diff --git a/docs/_build/doctrees/environment.pickle b/docs/_build/doctrees/environment.pickle index 7ff7a30b..6c4a019f 100644 Binary files a/docs/_build/doctrees/environment.pickle and b/docs/_build/doctrees/environment.pickle differ diff --git a/docs/_build/html/TCutility.html b/docs/_build/html/TCutility.html index 92681587..e27fcd52 100644 --- a/docs/_build/html/TCutility.html +++ b/docs/_build/html/TCutility.html @@ -267,16 +267,19 @@

SubpackagesTCutility.results.ams
  • TCutility.results.adf
  • @@ -311,6 +314,11 @@

    Subpackagesensure_list(x)#
    +
    +
    +squeeze_list(x)#
    +
    + @@ -342,6 +350,7 @@

    SubpackagesSubpackages
  • Module contents
  • diff --git a/docs/_build/html/TCutility.results.html b/docs/_build/html/TCutility.results.html index 37dec72e..2af1e910 100644 --- a/docs/_build/html/TCutility.results.html +++ b/docs/_build/html/TCutility.results.html @@ -318,6 +318,11 @@

    TCutility.results package +
    +get_ams_input(inp: str) Result[source]#
    +
    +
    get_ams_version(calc_dir: str) Result[source]#
    @@ -406,6 +411,24 @@

    TCutility.results package +
    +get_input_blocks()[source]#
    +

    This function reads input_blocks and decomposes its content into a list of blocks and a list of non-standard blocks +The general format is as follows:

    +

    parentblock +- subblock +- - subsubblock +- subblock !nonstandard +parentblock +- subblock +- - subsubblock +- - - subsubsubblock +- - - subsubsubblock !nonstandard

    +

    Each subblock has to be defined within its parent block. !nonstandard indicates that the block is a non-standard block +These blocks are special in that they can contain multiple of the same entry

    +

    +
    get_molecules(calc_dir: str) Result[source]#
    @@ -483,6 +506,34 @@

    TCutility.results package +
    +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.

    • +
    +
    +

    +
    +
    +

    +
    get_properties(info: Result) Result[source]#
    @@ -673,16 +724,19 @@

    TCutility.results packageTCutility.results.ams
  • TCutility.results.adf
  • diff --git a/docs/_build/html/genindex.html b/docs/_build/html/genindex.html index 6d765521..1959795f 100644 --- a/docs/_build/html/genindex.html +++ b/docs/_build/html/genindex.html @@ -238,6 +238,8 @@

    G

  • get() (in module TCutility.results.cache)
  • get_ams_info() (in module TCutility.results.ams) +
  • +
  • get_ams_input() (in module TCutility.results.ams)
  • get_ams_version() (in module TCutility.results.ams)
  • @@ -254,6 +256,10 @@

    G

  • get_calculation_status() (in module TCutility.results.ams)
  • get_history() (in module TCutility.results.ams) +
  • +
  • get_input_blocks() (in module TCutility.results.ams) +
  • +
  • get_level_of_theory() (in module TCutility.results.adf)
  • get_molecules() (in module TCutility.results.ams)
  • @@ -311,6 +317,10 @@

    R

    S

    +
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