Comments (2)
The ASE docs claim you can use the ASE_ORCA_COMMAND
env var. Is the orca path specification code still really needed?
from workflow.
Didn't think orca
wouldn't be unique, will change to ASE_ORCA_COMMAND
.
from workflow.
Related Issues (20)
- duplicate configs in output
- Successful MD job not transferred to local machine HOT 21
- unexpectedly changed rng state confuses detection of identical jobs HOT 1
- failed calculation doesn't respect user's choice of keep_files
- _ConfigSet_loc geting increasingly nested for no reason HOT 3
- Error in MD run (related to rng?) HOT 3
- Errorr encountered when trying to submit remote jobs. HOT 4
- conflict in compatible ASE version? HOT 31
- Coupling NEB with wfl. HOT 1
- error in configset HOT 2
- Renaming the package HOT 2
- `config_type` get concatenated over different operations HOT 8
- Error related to profile HOT 2
- Update Calculators to work with ASE v3.23 Profiles HOT 15
- RDKit is dependency HOT 4
- reconsider complex env-var dict mechanism for associating autopara info with specific function calls
- "Iterative GAP fitting" example using ase Vasp calculator? HOT 1
- Attaching user defined logfile to MD wrapper. HOT 10
- MACE descriptor HOT 9
- copying back generated logfile HOT 1
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from workflow.