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Merge branch 'rdkit-converter' of https://github.com/cbouy/mdanalysis
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Cédric Bouysset committed Aug 14, 2020
2 parents 4ed0483 + c18c7cd commit d288e87
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1 change: 1 addition & 0 deletions package/AUTHORS
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Expand Up @@ -148,6 +148,7 @@ Chronological list of authors
- William Glass
- Marcello Sega
- Edis Jakupovic
- Nicholas Craven

External code
-------------
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13 changes: 11 additions & 2 deletions package/CHANGELOG
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Expand Up @@ -14,11 +14,14 @@ The rules for this file:

------------------------------------------------------------------------------
??/??/?? tylerjereddy, richardjgowers, IAlibay, hmacdope, orbeckst, cbouy,
lilyminium, daveminh, jbarnoud, yuxuanzhuang, VOD555, ianmkenney
lilyminium, daveminh, jbarnoud, yuxuanzhuang, VOD555, ianmkenney,
calcraven, xiki-tempula

* 2.0.0

Fixes
* Fixed reading in masses and charges from a hoomdxml file
(Issue #2888, PR #2889)
* Bond attribute is no longer set if PDB file contains no CONECT records
(Issue #2832)
* ResidueAttrs now have Atom as a target class by default; ICodes and
Expand All @@ -40,7 +43,9 @@ Fixes
was thrown when finding D-H pairs via the topology if `hydrogens` was an
empty AtomGroup (Issue #2848)
* Fixed the DMSParser, allowing the creation of multiple segids sharing
residues with identical resids (Issue #1387, PR #2872)
residues with identical resids (Issue #1387, PR #2872)
* H5MD files are now pickleable with H5PYPicklable (Issue #2890, PR #2894)
* Fixed Janin analysis residue filtering (include CYSH) (Issue #2898)

Enhancements
* Refactored analysis.helanal into analysis.helix_analysis
Expand All @@ -64,6 +69,9 @@ Enhancements
* Dead code removed from the TPR parser and increased test coverage (PR #2840)
* TPR parser exposes the elements topology attribute (PR #2858, see Issue #2553)
* Added `H5MDReader` to coordinate readers (Issue #762, PR #2787)
* Added new kwargs `select_remove` and `select_protein` to
analysis.dihedrals.Janin analysis to give user more fine grained control
over selections (PR #2899)
* Added an RDKit converter that works for any input with all hydrogens
explicit in the topology (Issue #2468, PR #2775)

Expand All @@ -89,6 +97,7 @@ Changes
* Changes the minimal NumPy version to 1.16.0 (Issue #2827, PR #2831)
* Sets the minimal RDKit version for CI to 2020.03.1 (Issue #2827, PR #2831)
* Removes deprecated waterdynamics.HydrogenBondLifetimes (PR #2842)
* Make NeighborSearch return empty atomgroup, residue, segments instead of list (Issue #2892, PR #2907)

Deprecations

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