3 releases (breaking)

0.4.1 Mar 19, 2024
0.2.0 May 11, 2023
0.0.4 Feb 10, 2020

#323 in Science

Download history 11/week @ 2024-02-26 4/week @ 2024-03-11 138/week @ 2024-03-18

153 downloads per month
Used in gosh

MIT/Apache and GPL-3.0 licenses

245KB
2K SLoC

gosh-adaptor reads computed data such as energy, forces from common computational chemistry codes, include VASP, SIESTA, MOPAC, GULP, and more.

gosh-adaptor now supports write all collected data in parquet file

for example, for VASP opt/MD task:

gosh-adaptor vasp collect OUTCAR -o opt.parq

read from bbm checkpoints db:

gosh-adaptor ckpts collect opt.db -o opt.parq

opt.parq can be read and analyzed using polars or pandas.

The columns in opt.parq include energy, symbols, forces, positions, stress, lattice

Dependencies

~76MB
~1.5M SLoC