Releases · hackingmaterials/atomate

Release list

v1.1.0 Latest

Latest

janosh released this 25 Aug 22:11

v1.1.0

e478072

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 monty to shutil which by @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