gosh-adaptor
| Crates.io | gosh-adaptor |
| lib.rs | gosh-adaptor |
| version | 0.4.1 |
| source | src |
| created_at | 2020-02-10 04:30:13.100986 |
| updated_at | 2024-03-19 12:51:56.078302 |
| description | Adaptor for chemical model |
| homepage | https://github.com/gosh-rs/gosh-adaptor |
| repository | https://github.com/gosh-rs/gosh-adaptor |
| max_upload_size | |
| id | 206919 |
| size | 1,204,963 |
Wenping Guo (ybyygu)
documentation
README
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