.gitignore

.DS_Store
.vs_code/
.cache/
.pytest_cache/
__pycache__/
build/
dist/
test_outputs_qe
flare.egg-info/
mir_flare.egg-info/
tags
pwscf.save/
/docs/source/_build/html
/docs/build/
/docs/doctrees/
/datasets/
/tests/otf_data/
/tests/test_ase/out/
/tests/test_ase/Al/
/tests/test_ase/__pycache__/
/tests/test_outputs/*
test_files/qe_output_*.out
/tests/*log*
/tests/*.pickle
/tests/*.npy
/tests/*.xyz
/tests/*.gp
/tests/*-bak
/tests/*.out
/tests/*dat
/tests/alog
/tests/gp_from_aimd.out
/tests/h2_otf.out-f.xyz-bak
/tests/pwscf.wfc*
/tests/pwscf.in
/tests/*.xml
/tests/*-RESTART.kp*
/tests/*.wfn*
/tests/*.pwi*
/tests/*.pwo*
/tests/*-bak
/tests/cp2k.in*
/tests/*.in_run
/tests/tmp*
/tests/grid3*npy
/tests/AgI_Molten_15.txt
/tests/log.lammps
/tests/*.txt
/tests/*.mgp
/tests/*.log
/tests/mgp_grids/
/tests/POSCAR*
.idea/
.coverage
perf.data.old
perf.data
*.nvprof
*.plist
log.lammps
*.gdb
*.dump
vgcore.*
*.zip
**/build
__pycache__
_C_flare*
*NiTi_AIMD.npz
*log.lammps
*tmp.*
**/_build
**/html
**/latex
**/xml
**/dist
**egg-info
tutorials/Al*
tutorials/*txt*
tutorials/*npz*
tutorials/*checkpoint*