Releases: hackingmaterials/atomate
Releases · hackingmaterials/atomate
v1.1.0
What's Changed
- Absorption by @yang-ruoxi in #726
- Fix gzip contcar issue by @fraricci in #745
- Fix PyPI page by @janosh in #746
- Fix Lobster Task Tests by @JaGeo in #747
- small fixes to tests by @jmmshn in #749
- atwf add POSCAR not working by @jmmshn in #750
- Phonopy QHA fixed missing att by @jmmshn in #751
- add_tags bug by @acrutt in #752
- Bump paramiko from 2.7.2 to 2.10.1 by @dependabot in #753
- use pytest-split in GHA test workflow by @janosh in #739
- Revert "use pytest-split in GHA test workflow" by @itsduowang in #754
- From
montytoshutilwhichby @janosh in #755 - Q-Chem NBO and misc updates by @samblau in #716
- Add the firework for calculating the electronic energy of a proton in different solvent environments[WIP] by @rdguha1995 in #758
- Fix
ModuleNotFoundError: No module named 'pymatgen.transformations.defect_transformations' by @janosh in #760 - QChemDrone: fix Frequency parsing for single atoms by @rkingsbury in #761
- Fix various CI issues by @jmmshn in #763
- Remove repeated words by @janosh in #764
- Correcting the Proton Energy FW by @rdguha1995 in #765
- updated lobster_tests with recent pymatgen changes by @naik-aakash in #771
- Q-Chem 6 + Misc Updates by @samblau in #770
- Remove unneeded
dict.keys()by @janosh in #767 - Fixed bug in ScanOptimizeFW PBEsol step by @MichaelWolloch in #766
- check for obj_key by @tschaume in #772
- Fix for MagneticOrderingsWF static only by @fraricci in #768
- Max force handler and r2scan fixes by @MichaelWolloch in #778
- Fixes reference INCARs for MPSCANRelaxSet calculations to correspond … by @MichaelWolloch in #781
- v1.1.0 by @janosh in #783
New Contributors
- @yang-ruoxi made their first contribution in #726
- @fraricci made their first contribution in #745
- @dependabot made their first contribution in #753
- @rdguha1995 made their first contribution in #758
- @naik-aakash made their first contribution in #771
- @MichaelWolloch made their first contribution in #766
Full Changelog: v1.0.3...v1.1.0
Contributors
tschaume, rkingsbury, and 12 other contributors
