deepmodeling/dpdata
A Python package for manipulating atomistic data of software in computational science
PythonLGPL-3.0
Issues
- 9
- 0
- 1
- 0
Request for releasing dpdata==0.2.7
#305 opened - 0
- 3
[BUG] issue with format 'qe/pw/scf'
#268 opened - 3
- 2
- 3
- 2
Dpdata is not compatible with vasp6.3
#241 opened - 5
- 3
[Feature Request] ASE Support
#224 opened - 0
box.raw file not found with nopbc file
#215 opened - 1
[BUG] `virials` issue in vasprun.xml
#212 opened - 0
- 4
- 0
not working predictions with v2
#206 opened - 2
- 4
Error with new version of CP2K package
#196 opened - 6
- 2
Problem reading multiple OUTCAR files
#185 opened - 1
After loading cp2k data, the result is empty
#173 opened - 0
[Feature Request] Add unit tests
#170 opened - 4
Dpdata with DFTB+
#167 opened - 0
[Feature Request] Format plugin system
#164 opened - 0
- 0
- 0
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- 2
[Feature Request] Converting OUTCAR not fully successful when NWRITE is specified in INCAR
#152 opened - 10
[BUG] Failure in Gaussian's parser
#148 opened - 1
[BUG] _Failed to post_fp
#147 opened - 2
- 1
Converting gromacs data to raw files
#143 opened - 3
- 3
The cp2k module gives incorrect result
#126 opened - 2
VASP virial data processing
#119 opened - 2
- 0
1231
#114 opened - 19
Converting cp2k data to dp data
#103 opened - 0
a bug in to_ase_structure
#98 opened - 3
- 1