Linux workstation - BNNLab/BN_Group_Wiki GitHub Wiki
- Software
- MOPAC (2023)
- anaconda
- cuda
- OCRA 6 (?)
- xtb (?)
2. Intro/logging in
This workstation is located in the lab office. Login details must be requested from Prof. Nguyen.
The workstation include a GPU and can be used to run jobs which are too big or take too long on desktops/laptops. It is not a replacement for AIRE, but an additional resources for smaller jobs which we may not want to queue through AIRE. It is a communal facility for the group, so every user must be considerate of other. There are only 2 TB of HDD space which means that all job files and output files must be removed as soon as the job finishes.
DO NOT install new software without permission from Prof. Nguyen. All users must read the READ_ME.txt file on the desktop before use.
3. Conda environments
The current list of environments are:
| Name | Packages |
|---|---|
| rdkit-env | rdkit, cirpy |
| gpu4pyscf | pyscf, gpu4pyscf |