Resources
| Software | Links | |
|---|---|---|
| ChemML | Website | |
| PySCF | Website | |
| Psi4 | Website | |
| SQA+ | Website | |
| Prism | Website | |
| OpenMolcas | Website | |
| PySpawn | Website | |
| Libra | Website (Code and Installation) | Tutorials |
| TENSO | Website |
Instructors, co-instructors, and credits
Instructors
| Name | Affiliation | Role/Software covered |
|---|---|---|
| Dr. Alexey Akimov | University at Buffalo, USA | Workshop coordinator, Instructor for: Libra, DFTB+, CP2k, etc. |
| Dr. Johannes Hachmann | University at Buffalo, USA | Instructor for: ChemML, ML |
| Dr. Alexander Sokolov | The Ohio State University, USA | Instructor for: PySCF, Psi4, Prism, SQA+ |
| Dr. Benjamin Levine | Stony Brook Univeristy, USA | Instructor for: OpenMolcas, PySpawn |
| Dr. Arshad Mehmood | Stony Brook Univeristy, USA | Instructor for: OpenMolcas, PySpawn |
| Dr. Ignacio Franco | University of Rochester, USA | Instructor for: TENSO |
Our co-instructors/helpers
| Name | Affiliation | Role/Software covered |
|---|---|---|
| Mr. Mohammad Shakiba | University at Buffalo, US | Co-instructor for: Libra, CP2K |
The UB Center for Computational Research team
| Name | Role/Software covered |
|---|---|
| Ms. Dori Sajdak | UB CCR system administrator, UB VPN, Open OnDemand, HPC accounts, etc. |