issues
search
hackingmaterials
/
atomate
atomate is a powerful software for computational materials science and contains pre-built workflows.
https://hackingmaterials.github.io/atomate
Other
245
stars
175
forks
source link
issues
Newest
Newest
Most commented
Recently updated
Oldest
Least commented
Least recently updated
numpy.bool_ error
#792
jinlhr542
opened
2 months ago
0
Add Firework for Multiwfn/QTAIM analysis of wavefunctions from Q-Chem
#791
espottesmith
opened
4 months ago
0
Bump pymatgen from 2023.7.20 to 2024.2.20
#790
dependabot[bot]
opened
8 months ago
0
Initiate rebased branch for lattice dynamics
#789
Zhuoying
closed
8 months ago
0
[WIP] Port Lattice Dynamics workflow into main
#788
Zhuoying
closed
8 months ago
1
Resurrect Insertion Workflow
#787
jmmshn
opened
11 months ago
0
Add hashes to Q-Chem task documents
#786
espottesmith
opened
11 months ago
2
update elastic.py and core.py
#785
meihaojie
closed
1 year ago
0
Delete `if __name__ == "__main__": unittest.main()`
#784
janosh
closed
1 year ago
0
v1.1.0
#783
janosh
closed
1 year ago
0
New release
#782
janosh
closed
1 year ago
1
Fixes reference INCARs for MPSCANRelaxSet calculations to correspond …
#781
MichaelWolloch
closed
1 year ago
7
fix path to ChgcarPotential and NEBPathfinder
#780
Zhuoying
closed
1 year ago
0
Bump flask from 2.1.3 to 2.2.5
#779
dependabot[bot]
closed
1 year ago
1
Max force handler and r2scan fixes
#778
MichaelWolloch
closed
1 year ago
22
Fix Eigenvector normalization problem in Raman workflow
#777
mbagheri20
opened
1 year ago
0
remove MaxForceErrorHandler
#776
JonathanSchmidt1
closed
1 year ago
4
Bump scipy from 1.9.1 to 1.10.0
#775
dependabot[bot]
opened
1 year ago
1
R2SCAN Workflow has inconsistent vdW settings
#774
Andrew-S-Rosen
closed
1 year ago
3
Bump flask from 2.1.3 to 2.3.2
#773
dependabot[bot]
closed
1 year ago
2
check for obj_key
#772
tschaume
closed
1 year ago
0
updated lobster_tests with recent pymatgen changes
#771
naik-aakash
closed
1 year ago
2
Q-Chem 6 + Misc Updates
#770
samblau
closed
1 year ago
8
llHubbard
#769
ab5424
closed
1 year ago
0
Fix for MagneticOrderingsWF static only
#768
fraricci
closed
1 year ago
2
Remove unneeded `dict.keys()`
#767
janosh
closed
1 year ago
1
Fixed bug in ScanOptimizeFW PBEsol step
#766
MichaelWolloch
closed
1 year ago
6
Correcting the Proton Energy FW
#765
rdguha1995
closed
2 years ago
0
Remove repeated words
#764
janosh
closed
2 years ago
1
Fix various CI issues
#763
jmmshn
closed
2 years ago
1
Eigenvector normalization problem in Raman workflow
#762
mbagheri20
closed
1 year ago
3
QChemDrone: fix Frequency parsing for single atoms
#761
rkingsbury
closed
2 years ago
6
Fix `ModuleNotFoundError`: No module named 'pymatgen.transformations.defect_transformations'
#760
janosh
closed
2 years ago
1
Added key 'extra_scf_print' to ensure parsing the Fock matrix
#759
sudarshanv01
closed
1 year ago
3
Add the firework for calculating the electronic energy of a proton in different solvent environments[WIP]
#758
rdguha1995
closed
2 years ago
8
Can't pip install due to pymatgen-diffusion version clash
#757
rkingsbury
closed
2 years ago
1
Update requirements.txt
#756
rkingsbury
closed
2 years ago
2
From `monty` to `shutil` `which`
#755
janosh
closed
2 years ago
0
Revert "use pytest-split in GHA test workflow"
#754
itsduowang
closed
2 years ago
0
Bump paramiko from 2.7.2 to 2.10.1
#753
dependabot[bot]
closed
2 years ago
0
add_tags bug
#752
acrutt
closed
2 years ago
1
Phonopy QHA fixed missing att
#751
jmmshn
closed
2 years ago
7
atwf add POSCAR not working
#750
jmmshn
closed
2 years ago
1
small fixes to tests
#749
jmmshn
closed
2 years ago
1
Can't run mutiple queues on one node with error : mpirun noticed .... exited on signal 15 (Terminated)
#748
aijcode
opened
2 years ago
0
Fix Lobster Task Tests
#747
JaGeo
closed
2 years ago
0
Fix PyPI page
#746
janosh
closed
2 years ago
1
Fix gzip contcar issue
#745
fraricci
closed
2 years ago
1
[test]update test.yml to check PR 726
#744
itsduowang
closed
2 years ago
6
Revert "RunVaspCustodian add optional_param jobs: list[VaspJob]"
#743
itsduowang
closed
2 years ago
0
Next