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