...
Description
Opis
SHARC je računalno-kemijska aplikacijaSHARC is a computational chemistry application; ab initio MD programski paket razvijen za proučavanje dinamike pobuđenog stanja molekulasoftware package developed for the study of excited state dynamics of molecules.
SHARC radi u works in "suradnji" s drugim aplikacijama, tj. ima sučelja s drugim programima kao što su cooperation" with other applications, i.e. it has interfaces with other programs such as MOLCAS, ORCA, Gaussian, TURBOMOLE, Molpro, BAGEL i drand others.
Zbog složenijih ovisnosti, aplikacija je pripremljenu u kontejneru, prilikom čega je za potrebe pod-programa pysharc unutar kontejnera pripremljeno i conda virtualno okruženjeDue to more complex dependencies, the application was prepared in a container, during which a conda virtual environment was also prepared for the needs of the pysharc sub-program inside the container.
Verzije
| Verzija | Modul | Podrška | Prevodioc | Matematičke knjižnice | Supek | Padobran |
|---|---|---|---|---|---|---|
| 3.0.1 | scientific/sharc/3.0.1-gnu | CPU | GNU (11.3.0) | BLAS, LAPACK, FFTW3 |  |
Službena dokumentacija
...