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new DensityAnalysis #2537

Merged
merged 12 commits into from
Mar 19, 2020
2 changes: 2 additions & 0 deletions package/AUTHORS
Original file line number Diff line number Diff line change
Expand Up @@ -138,6 +138,8 @@ Chronological list of authors
- Yuxuan Zhuang
- Abhishek Shandilya
- Morgan L. Nance
- Wiep van der Toorn


External code
-------------
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17 changes: 11 additions & 6 deletions package/CHANGELOG
Original file line number Diff line number Diff line change
Expand Up @@ -16,7 +16,8 @@ The rules for this file:
mm/dd/yy richardjgowers, kain88-de, lilyminium, p-j-smith, bdice, joaomcteixeira,
PicoCentauri, davidercruz, jbarnoud, RMeli, IAlibay, mtiberti, CCook96,
Yuan-Yu, xiki-tempula, HTian1997, Iv-Hristov, hmacdope, AnshulAngaria,
ss62171, Luthaf, yuxuanzhuang, abhishandy, mlnance
ss62171, Luthaf, yuxuanzhuang, abhishandy, mlnance, orbeckst,
wvandertoorn

* 0.21.0

Expand All @@ -38,15 +39,15 @@ Fixes
* Handle exception when PDBWriter is trying to remove an invalid StringIO
(Issue #2512)
* Clarifies density_from_Universe docs and adds user warning (Issue #2372)
* Fix upstream deprecation of `matplotlib.axis.Tick` attributes in
* Fix upstream deprecation of `matplotlib.axis.Tick` attributes in
`MDAnalysis.analysis.psa`
* PDBWriter now uses first character of segid as ChainID (Issue #2224)
* Adds a more detailed warning when attempting to read chamber-style parm7
files (Issue #2475)
* ClusterCollection.get_ids now returns correctly (Issue #2464)
* Removes files for stubs mainly introduced in 0.11.0 (Issue #2443)
* Removes support for reading AMBER NetCDF files with `cell_angle` units set
to `degrees` instead of the convention agreed `degree` (Issue #2327).
to `degrees` instead of the convention agreed `degree` (Issue #2327).
* Removes the MassWeight option from gnm (PR #2479).
* AtomGroup.guess_bonds now uses periodic boundary information when available
(Issue #2350)
Expand All @@ -71,6 +72,7 @@ Fixes
* Added missing selection module to leaflet.py (Issue #2612)

Enhancements
* Added new density.DensityAnalysis (Issue #2502)
* Added ability to use Chemfiles as a trajectory reader backend (PR #1862)
* New analysis.hole2 module for HOLE interfacing. Contains a function (hole)
for running HOLE on singular PDB files and class (HoleAnalysis) for
Expand Down Expand Up @@ -120,15 +122,15 @@ Changes
Segment.r1, Universe.s4AKE). Use select_atoms instead (Issue #1377)
* Calling Universe() now raises a TypeError advising you to use Universe.empty.
Universe.empty() now no longer has n_atoms=0 as default. (Issue #2527)
* deprecated `start`, `stop`, and `step` keywords have been removed from `__init__`
in :class:`AnalysisBase`. These should now be called in :meth:`AnalysisBase.run`
* deprecated `start`, `stop`, and `step` keywords have been removed from `__init__`
in :class:`AnalysisBase`. These should now be called in :meth:`AnalysisBase.run`
(Issue #1463)
* Standardize `select` keyword by removing `selection`, `atomselection`
and `ref_select` (Issue #2461, Issue #2530)
* Removes support for setting `start`/`stop`/`step` trajecotry slicing
keywords on :class:`HOLEtraj` construction. Also removes undocumented
support for passing :class:`HOLE` parameters to :meth:`HOLEtraj.run`
(Issue #2513).
(Issue #2513).
* Removes the `nproc` keyword from
:class:`Waterdynamics.HydrogenBondLifetimes` as the multiprocessing functionality
did not work in some cases(Issues #2511).
Expand Down Expand Up @@ -157,6 +159,9 @@ Changes
Deprecations
* analysis.hole is deprecated in 1.0 (remove in 2.0)
* analysis.hbonds.HydrogenBondAnalysis is deprecated in 1.0 (remove in 2.0)
* analysis.density.density_from_Universe() (remove in 2.0)
* analysis.density.notwithin_coordinates_factory() (remove in 2.0)
* analysis.density.density_from_PDB and BfactorDensityCreator (remove in 2.0)


09/05/19 IAlibay, richardjgowers
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1 change: 1 addition & 0 deletions package/MDAnalysis/analysis/base.py
Original file line number Diff line number Diff line change
Expand Up @@ -100,6 +100,7 @@ def __init__(self, trajectory, verbose=False, **kwargs):
verbose : bool, optional
Turn on more logging and debugging, default ``False``


.. versionchanged:: 1.0.0
Support for setting ``start``, ``stop``, and ``step`` has been
removed. These should now be directly passed to
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