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[WIP] Integration for CP2K #383
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Commits on Apr 22, 2019
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Commits on Apr 25, 2019
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A lot of clean-up. Had not been addressed in a while by the devs it l…
…ooks like. Still working on making it a more seemless integration with pymatgen, but it seems to be close to functional at least.
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Commits on May 7, 2019
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Playing with the NEB workflow. Might try to figure out a way to
avoid using reservation fws.
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Currently thinking it would be best to use env_chk with vasp_neb_cmd …
…instead of reservation, then we can just specify the number of images there will be in each calculation and the env variable.
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Commits on May 8, 2019
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Commits on May 16, 2019
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Minor correction to glue_tasks. If reading in the WAVECAR (which coul…
…d happen if starting a difficult-to-converge calculation from a previous WAVECAR) then it needs to handle bytes instead of strings for the file contents.
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Commits on Jun 5, 2019
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Commits on Jun 6, 2019
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Commits on Jun 12, 2019
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Commits on Feb 10, 2020
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Commits on Feb 23, 2020
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First commit for the cp2k module in atomate. Pretty rough, but to start
testing, I need to push it so I can test on cluster a bit.
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Commits on Mar 10, 2020
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Continuing testing and refinement. Added database and drone functions…
…. This seems to be the first version that runs everything (create workflow, run, stich together, push to database). There will sitll be testing that needs to be done though.
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Commits on Mar 12, 2020
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File copying is a little messy right now. The change of file names ac…
…ross different Cp2k executions could be problematic. Probably the best way to deal with it is to assert a universal project name with each workflow. I don't like this, because its not as flexible, but it fixes the problem.
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Commits on Mar 13, 2020
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File copying is now to the point where things will at least run
successfully. Might have to decide on universal file naming in order to avoid these problems in the future.
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Commits on Mar 15, 2020
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Commits on Mar 18, 2020
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Database was missing kwargs, led to errors.
Drones needs to use num_sites of structure object.
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Commits on Mar 21, 2020
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Commits on Mar 31, 2020
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Beginning to integrate the ability to do defect workflows by building
of of Danny Broberg's implementation for VASP.
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Commits on Apr 1, 2020
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Commits on Apr 19, 2020
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Commits on Apr 20, 2020
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Commits on May 12, 2020
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Commits on May 18, 2020
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Commits on May 22, 2020
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Commits on May 26, 2020
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Drones: fft can only apply to array, not array of arrays
utils: return entire scaling matrix
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Commits on Jun 9, 2020
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Commits on Jun 15, 2020
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Commits on Jul 1, 2020
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Commits on Jul 29, 2020
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Written incorrectly. It was working because the underlying sets were not
implemented properly.
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Commits on Aug 9, 2020
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