Recent Releases of atomate
atomate - v1.1.0
What's Changed
- Absorption by @yang-ruoxi in https://github.com/hackingmaterials/atomate/pull/726
- Fix gzip contcar issue by @fraricci in https://github.com/hackingmaterials/atomate/pull/745
- Fix PyPI page by @janosh in https://github.com/hackingmaterials/atomate/pull/746
- Fix Lobster Task Tests by @JaGeo in https://github.com/hackingmaterials/atomate/pull/747
- small fixes to tests by @jmmshn in https://github.com/hackingmaterials/atomate/pull/749
- atwf add POSCAR not working by @jmmshn in https://github.com/hackingmaterials/atomate/pull/750
- Phonopy QHA fixed missing att by @jmmshn in https://github.com/hackingmaterials/atomate/pull/751
- add_tags bug by @acrutt in https://github.com/hackingmaterials/atomate/pull/752
- Bump paramiko from 2.7.2 to 2.10.1 by @dependabot in https://github.com/hackingmaterials/atomate/pull/753
- use pytest-split in GHA test workflow by @janosh in https://github.com/hackingmaterials/atomate/pull/739
- Revert "use pytest-split in GHA test workflow" by @itsduowang in https://github.com/hackingmaterials/atomate/pull/754
- From
montytoshutilwhichby @janosh in https://github.com/hackingmaterials/atomate/pull/755 - Q-Chem NBO and misc updates by @samblau in https://github.com/hackingmaterials/atomate/pull/716
- Add the firework for calculating the electronic energy of a proton in different solvent environments[WIP] by @rdguha1995 in https://github.com/hackingmaterials/atomate/pull/758
- Fix
ModuleNotFoundError: No module named 'pymatgen.transformations.defect_transformations' by @janosh in https://github.com/hackingmaterials/atomate/pull/760 - QChemDrone: fix Frequency parsing for single atoms by @rkingsbury in https://github.com/hackingmaterials/atomate/pull/761
- Fix various CI issues by @jmmshn in https://github.com/hackingmaterials/atomate/pull/763
- Remove repeated words by @janosh in https://github.com/hackingmaterials/atomate/pull/764
- Correcting the Proton Energy FW by @rdguha1995 in https://github.com/hackingmaterials/atomate/pull/765
- updated lobster_tests with recent pymatgen changes by @naik-aakash in https://github.com/hackingmaterials/atomate/pull/771
- Q-Chem 6 + Misc Updates by @samblau in https://github.com/hackingmaterials/atomate/pull/770
- Remove unneeded
dict.keys()by @janosh in https://github.com/hackingmaterials/atomate/pull/767 - Fixed bug in ScanOptimizeFW PBEsol step by @MichaelWolloch in https://github.com/hackingmaterials/atomate/pull/766
- check for obj_key by @tschaume in https://github.com/hackingmaterials/atomate/pull/772
- Fix for MagneticOrderingsWF static only by @fraricci in https://github.com/hackingmaterials/atomate/pull/768
- Max force handler and r2scan fixes by @MichaelWolloch in https://github.com/hackingmaterials/atomate/pull/778
- Fixes reference INCARs for MPSCANRelaxSet calculations to correspond … by @MichaelWolloch in https://github.com/hackingmaterials/atomate/pull/781
- v1.1.0 by @janosh in https://github.com/hackingmaterials/atomate/pull/783
New Contributors
- @yang-ruoxi made their first contribution in https://github.com/hackingmaterials/atomate/pull/726
- @fraricci made their first contribution in https://github.com/hackingmaterials/atomate/pull/745
- @dependabot made their first contribution in https://github.com/hackingmaterials/atomate/pull/753
- @rdguha1995 made their first contribution in https://github.com/hackingmaterials/atomate/pull/758
- @naik-aakash made their first contribution in https://github.com/hackingmaterials/atomate/pull/771
- @MichaelWolloch made their first contribution in https://github.com/hackingmaterials/atomate/pull/766
Full Changelog: https://github.com/hackingmaterials/atomate/compare/v1.0.3...v1.1.0
- Python
Published by janosh almost 3 years ago
