Comments (2)
See SCM-NV/PLAMS#90 for implementation details
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fix by SCM-NV/PLAMS#90
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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 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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