release 0.9.0

[orbeckst]

New release 0.9.0 (after almost 2 years...)

• new features (dihedral ensemble analysis workflow)
• dropping support for old Python versions (sorry, too difficult to maintain and keep up with the Python eco system)
• GROMACS 4.6.5 to 2024.3 tested
• bug fixes and various quality-of-life improvements (e.g. black formatting, automated deployment, ...)

See CHANGES for the concise summary and below for list of merged PRs.

What's Changed

• changed dihedral atom group selection strings in test_dihedral.py by @cadeduckworth in changed dihedral atom group selection strings in test_dihedral.py  #218
• CI updates by @orbeckst in CI updates #220
• Update em_charmm.mdp by @VOD555 in Update em_charmm.mdp #210
• use new micro mamba action by @orbeckst in use new micro mamba action #221
• developing back end run methods by @cadeduckworth in developing back end run methods #216
• Support toluene solvent by @VOD555 in Support toluene solvent #224
• Support cgenff toluene by @VOD555 in Support cgenff toluene #228
• Fix setup and support toluene in mdpow-solvationenergy by @VOD555 in Fix setup and support toluene in mdpow-solvationenergy #230
• Use AutoMBAR instead of MBAR by @VOD555 in Use AutoMBAR instead of MBAR #234
• Automated Dihedral Analysis by @cadeduckworth in Automated Dihedral Analysis #217
• Periodic Angle Padding by @cadeduckworth in Periodic Angle Padding #242
• Workflows Base Module by @cadeduckworth in Workflows Base Module #229
• update banner logging by @orbeckst in update banner logging #247
• Update statistical inefficiency calculation with statistical_inefficiency in alchemlyb 2.1.0 by @VOD555 in Update statistical inefficiency calculation with statistical_inefficiency in alchemlyb 2.1.0 #250
• drop python 3.7 and testing improvements by @orbeckst in drop python 3.7 and testing improvements #249
• test on GROMACS 2022 and 2023 by @orbeckst in test on GROMACS 2022 and 2023 #255
• use relative imports inside MDPOW by @orbeckst in use relative imports inside MDPOW #257
• update to mamba-org/setup-micromamba by @orbeckst in update to mamba-org/setup-micromamba #258
• Dihedral Plots: RDKit Mol Object by @cadeduckworth in Dihedral Plots: RDKit Mol Object #243
• Review all kwargs and consistency in top-level function calls by @cadeduckworth in Review all kwargs and consistency in top-level function calls #263
• initialize guess_atoms function PR by @cadeduckworth in initialize guess_atoms function PR #264
• Black formatting by @a-ws-m in Black formatting #269
• remove logger for SI in mdpow.fep by @VOD555 in remove logger for SI in mdpow.fep #276
• Use OOP forcefields by @a-ws-m in Use OOP forcefields #267
• replace scipy.integrate.simps with simpson by @orbeckst in replace scipy.integrate.simps with simpson #282
• update versioneer by @orbeckst in update versioneer #287
• Update .readthedocs.yaml by @orbeckst in Update .readthedocs.yaml #284
• change Python support to 3.10 - 3.12 by @orbeckst in change Python support to 3.10 - 3.12 #290
• auto-deploy GHA workflow by @orbeckst in auto-deploy GHA workflow #292
• Fix stage checking by @a-ws-m in Fix stage checking #278

New Contributors

• @a-ws-m made their first contribution in Black formatting #269

Full Changelog: release-0.8.0...release-0.9.0

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This discussion was created from the release release 0.9.0.