release 0.9.0
With this release, GromacsWrapper discontinues support for legacy versions of Python; if you need support for Python 2.7 (ye served us well, RIP) of Python ≤3.8 please use the 0.8.5 release.
Python 3.9 - 3.12 are officially supported and tested on Linux and macOS. (Windows probably works, too, but we can't test it without GROMACS conda packages for Windows.)
The package is now also tested with GROMACS 2024, so we know GW works with GROMACS 4.6.5 to 2024.2.
Summary
Contributors: @orbeckst, @jandom, @njzjz
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supports GROMACS 2024.2 (PR #280)
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removed support for legacy Python (<= 3.8) (#259)
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fixed GROMACS TOP reader not reading angle parameters from topology file (#261)
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fixed Python 3.12: No module named ('pkg_resources' #263)
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fixed AttributeDict does not support hasattr (#214)
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fixed handle KeyboardInterrupts when using MDRunner.run() (#255 )
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internally switched to pyproject.toml (#278)
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Pending Deprecation for the
gw-*.pyscripts: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.
What's Changed
- updated RTD config by @orbeckst in #258
- removed support for Python <= 3.7 by @orbeckst in #265
- updated to versioneer 0.29 by @orbeckst in #266
- fix #216: angle parameters are not being read from topology file by @jandom in #264
- updated CI environments by @orbeckst in #268
- fix #214: AttributeDict does not support hasattr by @jandom in #269
- fix #263: No module named 'pkg_resources' by @jandom in #271
- fix #252: handle keyboard interrupts by @jandom in #270
- ci: try a simple ci.yaml (experiment) by @jandom in #272
- fix
SyntaxWarning: invalid escape sequence
by @njzjz in #274 - full pyproject.toml support by @orbeckst in #280
New Contributors
Full Changelog: release-0.8.5...release-0.9.0
