Release release 0.9.0 (release candidate 1) · Becksteinlab/MDPOW

Pre-release for the new 0.9.0

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)

What's Changed

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

Full Changelog: release-0.8.0...release-0.9.0rc1