Comments (1)
Closed as not under active development- high level job control like this should be implemented in Python
from quip.
Related Issues (20)
- How to make quippy
- Matplotlib error for Force graph HOT 12
- Discontinuities in the potential HOT 11
- Random behavior of gap_fit leading to NaNs HOT 33
- dry-run HOT 2
- How to increase the number of fields for per config regularization and sparsification HOT 7
- `mask present` lines for fits/calculations using `water_dimer` descriptor HOT 6
- Error executing command of gap_fit? HOT 1
- Must the data set include energy, force and virial stress when fitting the potential function with gap? HOT 1
- md5sum bug in gap_fit HOT 3
- gap_fit is not reproducible even passing in seed HOT 22
- Config via file HOT 3
- Trouble compiling QUIP with GAP support HOT 13
- GAP docs don't mention quippy-ase HOT 2
- Lammps compilation with quip HOT 4
- Memory estimate with gap HOT 2
- gap_fit segfault in MPI fitting HOT 3
- File required to perform gap2b gap3b and soap !! If anyone can provide sample jupiter file that will be helpful ! HOT 5
- libatoms.org is gone HOT 1
- How to make train.xyz file in ascending order of energies? HOT 4
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