Enhancements 🛠
- Add MatPES forcefields by @esoteric-ephemera in #1158
- Add
DynamicOpenMMFlowMaker
for dynamic OpenMM Simulations by @shehan807 in #1115 - atomate2 / OpenMM OPLS-AA Enhancements by @shehan807 in #1111
- Add updated MP workflows + cleanup by @esoteric-ephemera in #1139
Documentation 📖
- Improve documentation LOBSTER and PHONON workflow by @JaGeo in #1117
- Add key concept tutorial to tutorial list in README by @QuantumChemist in #1120
- Fixing headline levels in key_concepts_overview.md by @QuantumChemist in #1121
- try to fix the doc by @JaGeo in #1125
- Added code snippets for Grüneisen, QHA and EOS wfs documentation by @QuantumChemist in #1130
- a few improvements for the tutorials by @QuantumChemist in #1132
- Update tutorials.md by @JaGeo in #1138
- Electrode workflow and documentation improvements by @esoteric-ephemera in #1055
- Update index.md by @JaGeo in #1155
House-Keeping 🧹
- More CI fixes by @esoteric-ephemera in #1141
Other Changes
- Pin MACE calculator version, add missing metadata to AseStructureTaskDoc by @esoteric-ephemera in #1119
- Tutorials for QHA and Grüneisen workflows by @JaGeo in #1122
- add more headlines to tutorials and fix a typo by @JaGeo in #1126
- Minor update to tutorials by @naik-aakash in #1128
- adjust example flow names by @QuantumChemist in #1131
- Aims phonon tutorials by @tpurcell90 in #1136
- fix gruneisen tutorial by @JaGeo in #1142
- fix link again for aims tutorial by @JaGeo in #1143
- Append name relax by @JaGeo in #1150
- add more info on jobflow-remote by @JaGeo in #1154
- Add example MP-compatible phase diagram tutorial by @esoteric-ephemera in #1159