nomad-coe electronic-parsers issues

nomad-coe / electronic-parsers

Apache License 2.0

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issues

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229 problematic frequency parsing from gaussian files

#235 ndaelman-hu closed 1 week ago
2
Broken type matching

#234 ndaelman-hu opened 1 week ago
6
Extended test cases

#233 ndaelman-hu opened 1 week ago
0
Update frequency parsing in Gaussian

#232 ndaelman-hu closed 1 week ago
3
OpenMX: parse stress tensor

#231 ondracka opened 2 weeks ago
0
Update MANIFEST.in

#230 blueraft closed 3 weeks ago
1
problematic frequency parsing from Gaussian files

#229 schumannj closed 1 week ago
9
CP2K parser crashes when Kerker mixing is used

#228 behnle opened 1 month ago
3
CP2K parser crashes when printlevel was reduced

#227 behnle opened 1 month ago
5
Gaussian: basis set from checkpoint file

#226 ndaelman-hu closed 1 month ago
1
Gauss chkpnt bs

#225 ndaelman-hu closed 1 month ago
1
Fix vasp

#224 ladinesa closed 1 month ago
1
Fix gaussian basis set

#223 ladinesa closed 1 month ago
8
Fix regex in cp2k

#222 ladinesa closed 1 month ago
1
Fix typo

#221 TLCFEM closed 1 month ago
0
np deprecates truth value of np arrays

#220 blueraft closed 1 month ago
1
Testing base sections `data` in Wannier90

#219 JosePizarro3 opened 1 month ago
0
use np.float64 instead of np.float

#218 blueraft closed 1 month ago
1
chore: update netcdf4 dep

#217 blueraft closed 1 month ago
1
Fix parsing of scf time

#216 ladinesa closed 2 months ago
1
Fix quantity types

#215 ladinesa closed 2 months ago
3
Update hdf5 references

#214 ladinesa closed 2 months ago
1
Fix magres and add atom labels

#213 JosePizarro3 closed 3 months ago
4
Add date_start and date_end for openmx parser + tests

#212 jfrodlova closed 2 months ago
6
Fix nomad dependency

#211 ladinesa closed 3 months ago
1
Abinit parser is breaks due to input vars

#210 ndaelman-hu opened 4 months ago
2
VASP kpoint count error

#209 ndaelman-hu opened 4 months ago
0
VASP DOS out of scale

#208 ndaelman-hu opened 4 months ago
0
CP2K trajectories failing

#207 ndaelman-hu opened 4 months ago
1
Extend VASP parsing of charges and magnetism

#206 ndaelman-hu opened 4 months ago
3
Apply ruff

#205 ndaelman-hu closed 4 months ago
0
remove pyscf dep

#204 blueraft closed 4 months ago
0
Inconsistent k-point grids in QE

#203 ondracka opened 4 months ago
0
Small QE fixes

#202 ondracka closed 4 months ago
5
Minor issues when parsing Quantum ESPRESSO geometry optimizations

#201 ondracka opened 4 months ago
2
198 cp2k fatal error getting atomic numbers

#200 ndaelman-hu closed 4 months ago
3
Ruff format code

#199 ndaelman-hu closed 4 months ago
7
CP2K fatal error getting atomic numbers

#198 ndaelman-hu closed 4 months ago
6
Add molpro electronic

#197 ndaelman-hu closed 4 months ago
0
openmx: parse vdW info

#196 ondracka closed 4 months ago
10
Fix CP2K restart file

#195 JosePizarro3 closed 4 months ago
1
Try to write vasp h5

#194 ladinesa closed 5 months ago
0
Parsing of magres files

#193 JosePizarro3 closed 4 months ago
8
Fix regex quantumespresso

#192 ladinesa closed 6 months ago
0
Use run schema plugin

#191 ladinesa closed 5 months ago
16
Fix cp2k regex for pdos

#190 ladinesa closed 7 months ago
0
Remove mdtraj

#189 ladinesa closed 7 months ago
0
Remove workflow schema from nomad

#188 ladinesa closed 7 months ago
3
Corrupted elements in VASP

#187 ndaelman-hu closed 7 months ago
4
Fix nomad dependency

#186 ladinesa closed 7 months ago
0