Gromacswrapper

Latest version: v0.9.1

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0.9.1

orbeckst, hsk17

* templates in `config.templates` are now stored as
`importlib.resources.abc.Traversable` (PosixPath-like) objects instead of
strings of paths to files in the file system because we switched from
pkg_resources to importlib.resources for managing access to included files
(282)
* fixed reporting of failures of GromacsCommand and DeprecationWarnings for use
of \s in regular expression strings (285)
* fixed use of outdated numpy.NAN | INF by using nan | inf (290)
* added automatic deployment workflow (using action MDAnalysis/pypi-deployment)
(295)

0.9.0

orbeckst, jandom, njzjz

* officially support Python 3.12 (PR 271, issue 263)
* supports GROMACS 2024.2 (PR 280)
* removed support for legacy Python (<= 3.8) (259)
* fixed GROMACS TOP reader not reading angle parameters from topology
file (261)
* fixed Python 3.12: No module named ('pkg_resources' 263)
* fixed AttributeDict does not support hasattr (214)
* fixed handle KeyboardInterrupts when using MDRunner.run() (252)
* internally switched to pyproject.toml (278)
* Pending Deprecation for the gw-*.py scripts:

The gw-*.py scripts are NOT anymore installed (it's technically
messy with the new system 278 and requires code refactoring). They
will likely be DEPRECATED. See issue 279 for more details and voice
your opinion if you really need these scripts.

0.8.5

orbeckst

* added testing for GROMACS 2023.1 (251)
* use black for uniformly formatted code (246)
* minor doc/installation updates
* NOTE: GROMACS 2023 replaced `gmx do_dssp` with `gmx dssp` which is
not directly argument-compatible so GromacsWrapper does NOT alias
it. Therefore, scripts relying on `gromacs.do_dssp` will
break. (249)
* fixed unclosed file in config.py (244)

0.8.4

orbeckst

* fix supported Python metadata in setup.py (238)

0.8.3

orbeckst

* confirmed support for GROMACS 4.6.5, 2018, 2019, 2020, 2021, 2022 on
Python 2.7 and 3.6--3.11 on Linux and macOS
* replaced deprecated logger.warn() with logger.warning() (229)
* replaced deprecated numpy.bool with bool in a test (234)
* fixed use of moved collections.Iterable in test (235)

NOTE: since 0.8.3, the conda package is available from conda-forge
(thanks to njzjz)

0.8.2

orbeckst, simonbray

* conda package (created by simonbray for bioconda) (109)
* fixed stop_logging() fails with NameError (211)

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