Comments (5)
There is an small test for Orca. Is qmworks
passing this test?
from qmflows.
Which test?
I'm fixing the issue anyway ....
from qmflows.
We have this test.
from qmflows.
OK, that must be recent, I hadn't pulled it yet.
from qmflows.
Fixed it again after changes in the result class. Hopefully it stays more stable now ....
from qmflows.
Related Issues (20)
- Add doctests HOT 1
- Replace Noodles with Dusk HOT 1
- fixed CP2K_RESULT creation
- Rename qmflows-namd to nano-qmflows
- Replace `init()` with `InitRestart`? HOT 2
- Add src to the setup.cfg testpaths
- Run cp2k with srun HOT 2
- Run tests in MaCOS and deactivate travis HOT 4
- setup of calling packages HOT 2
- Improve CP2K parser error HOT 1
- Read alpha and beta orbitals from cp2k unrestricted calculations
- CP2K unordered molecular orbital coefficients
- Make mention of package-specific environment variables somewhere
- Add tests for python 3.9
- Add tests for Python 3.9 HOT 1
- Fix the `test_cp2k_singlepoint_mock` test HOT 1
- ADF template default cause problems HOT 3
- Print CP2K cell parameters with more significant digits
- Re-enable the CP2K tests
- TST: Fix the codecov coverage HOT 1
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