Issues
- 1
IR/UV/XAS spectra data missing
#249 opened by caraortizmah - 3
VASP parser regression: ValueError('Cannot normalize HDF5 value without context.')
#245 opened by ondracka - 1
VASP parser regression: integer division or modulo by zero in n_eigs = len(eigenvalues) // (self.ispin * n_kpts)
#246 opened by ondracka - 1
CP2K parser failing at PROCESS ID
#242 opened by ndaelman-hu - 0
Robustify exciting parser
#237 opened by ndaelman-hu - 6
Broken type matching
#234 opened by ndaelman-hu - 9
problematic frequency parsing from Gaussian files
#229 opened by schumannj - 0
Extended test cases
#233 opened by ndaelman-hu - 5
CP2K parser crashes when printlevel was reduced
#227 opened by behnle - 3
CP2K parser crashes when Kerker mixing is used
#228 opened by behnle - 29
Parsing of .magres files
#171 opened by jkshenton - 2
Abinit parser is breaks due to input vars
#210 opened by ndaelman-hu - 0
VASP kpoint count error
#209 opened by ndaelman-hu - 0
VASP DOS out of scale
#208 opened by ndaelman-hu - 1
CP2K trajectories failing
#207 opened by ndaelman-hu - 2
- 0
Inconsistent k-point grids in QE
#203 opened by ondracka - 6
CP2K fatal error getting atomic numbers
#198 opened by ndaelman-hu - 4
Corrupted elements in VASP
#187 opened by ndaelman-hu - 2
Integrate castep_outputs parser
#184 opened by ladinesa - 4
TBS parser
#90 opened by JosePizarro3 - 15
Broken parsing of 0D systems in Crystal
#170 opened by ndaelman-hu - 1
Magnetic moments in VASP
#174 opened by ndaelman-hu - 0
- 0
Boltzmann Transport Equations Schema
#172 opened by ndaelman-hu - 2
Handle workflows in psi4 correctly
#159 opened by ladinesa - 0
Add MBPP-DMFT parser
#168 opened by JosePizarro3 - 3
Update parser tests for new thermostat metainfo
#167 opened by JFRudzinski - 0
- 4
FHI-aims testing error
#145 opened by JosePizarro3 - 0
Handling of workflows in turbomole
#162 opened by ladinesa - 0
Multi run in QuantumEspresso
#161 opened by ladinesa - 0
Incorrect pdos parsing
#157 opened by JosePizarro3 - 8
Deleting or working on the FPLO parser.
#156 opened by JosePizarro3 - 3
Handle changing symmetries in VASP
#148 opened by ndaelman-hu - 0
VASP 6 format: fix atom positions
#152 opened by ndaelman-hu - 6
Bug on parsing GeometryOptimization in CP2K
#140 opened by JosePizarro3 - 0
Harmonize ams parser
#114 opened by ladinesa - 4
Usage for the new TextParser
#110 opened by JosePizarro3 - 3
w2dynamics test failing
#136 opened by JosePizarro3 - 4
FHI-aims unclear extraction of species
#131 opened by ndaelman-hu - 4
APW missing energy parameters
#126 opened by ndaelman-hu - 1
Migrate testing functions to their own functions
#130 opened by ndaelman-hu - 2
VASP: Hubbard parameters wrongly cast
#128 opened by ndaelman-hu - 0
Refactor + extend tier
#127 opened by ndaelman-hu - 0
POTCAR.stripped not parsed
#122 opened by ndaelman-hu - 0
Exciting species parser
#118 opened by ladinesa - 0
Gaussian XC-map bug
#120 opened by ndaelman-hu - 17
Pycodestyle heavily failing
#105 opened by JosePizarro3 - 2
Wannier90 parsing fails with "cannot reshape array of size 29554875 into shape (2085,16,7)" in parse_hoppings
#76 opened by ondracka