Testing quantum_espresso
The tests described in the following table were performed on September 24, 2024 to test whether the interface between quantum_espresso and the master version of PLUMED is working correctly.
| Description of test | Status |
|---|---|
| MD code number of atoms passed correctly |  |
| MD code positions passed correctly | |
| MD code cell vectors passed correctly | |
| MD timestep passed correctly | |
| MD code masses passed correctly | |
| PLUMED virial passed correctly | |
| MD code potential energy passed correctly | |
| PLUMED forces on potential energy passed correctly |  |
| PLUMED contribution to virial due to force on potential energy passed correctly | |