fhi-aims compatibility #90
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FHI-aims calculator requires a separate calculator object to be assigned for each Atoms object. Otherwise references are created and calculations do not proceed after the first DFT calculation. Line 866 - added a deepcopy to create new calculator objects This change restores intended functionality. Since Catlearn does not stop until it arrives at a result, this prevents other users from burning their computational time (and diskspace with growing .traj file!), when using an ASE/FHI-aims/Catlearn setup
Removed deepcopy. Erasing results prior to new calculation restores intended functionality in ASE/FHI-aims/CatLearn setup. This is a bypass for check_state not working as intended
mhangaard
approved these changes
Mar 13, 2020
|
@jagarridotorres do you have access to VASP? Would be cool to test tutorial 11_NEB/00_VASP_example with these changes and the latest ASE if possible. |
mhangaard
approved these changes
Mar 15, 2020
Great and thanks. Apologies for accidental close of request. |
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FHI-aims calculator check_state is not behaving as it should, preventing the calculations from occurring after the first one.
Erasing results prior to next calculation restores intended functionality in ASE/FHI-aims/MLNEB setup.
Change does not affect performance based on mlneb.py test.