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[WIP] Integration for CP2K #383

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[WIP] Integration for CP2K #383

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Commits on Apr 22, 2019

  1. Fixed import.

    @nwinner
    nwinner committed Apr 22, 2019
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Commits on Apr 25, 2019

  1. 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.
    @nwinner
    nwinner committed Apr 25, 2019
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  2. Added lammps_input_set so that atom_style can be retained as a variable

    @nwinner
    nwinner committed Apr 25, 2019
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Commits on May 7, 2019

  1. Playing with the NEB workflow. Might try to figure out a way to 

    avoid using reservation fws.
    @nwinner
    nwinner committed May 7, 2019
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  2. 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.
    @nwinner
    nwinner committed May 7, 2019
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Commits on May 8, 2019

  1. fix

    @nwinner
    nwinner committed May 8, 2019
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  2. fix

    @nwinner
    nwinner committed May 8, 2019
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Commits on May 16, 2019

  1. 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.
    @nwinner
    nwinner committed May 16, 2019
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Commits on Jun 5, 2019

  1. Lammps should support env_chk

    @nwinner
    nwinner committed Jun 5, 2019
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  2. Lammps should support env_chk

    @nwinner
    nwinner committed Jun 5, 2019
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  3. Exploring a new firetask.

    @nwinner
    nwinner committed Jun 5, 2019
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  4. Debug.

    @nwinner
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Commits on Jun 6, 2019

  1. Lammps should support env_chk

    @nwinner
    nwinner committed Jun 6, 2019
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  2. Trying something different. Adding a seperate file for my user task.

    @nwinner
    nwinner committed Jun 6, 2019
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  3. Added a brief function to transmute after relaxing.

    @nwinner
    nwinner committed Jun 6, 2019
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  4. Working on this new task.

    @nwinner
    nwinner committed Jun 6, 2019
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  5. Working on Lammps run_calc

    @nwinner
    nwinner committed Jun 6, 2019
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  6. Debug

    @nwinner
    nwinner committed Jun 6, 2019
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  7. Lammps Run

    @nwinner
    nwinner committed Jun 6, 2019
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  8. Working on it.

    @nwinner
    nwinner committed Jun 6, 2019
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  9. debug

    @nwinner
    nwinner committed Jun 6, 2019
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  10. Lammps should support env_chk

    @nwinner
    nwinner committed Jun 6, 2019
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  11. Lammps should support env_chk

    @nwinner
    nwinner committed Jun 6, 2019
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  12. Debug

    @nwinner
    nwinner committed Jun 6, 2019
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  13. debug

    @nwinner
    nwinner committed Jun 6, 2019
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  14. debug

    @nwinner
    nwinner committed Jun 6, 2019
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  15. debug

    @nwinner
    nwinner committed Jun 6, 2019
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  16. debug

    @nwinner
    nwinner committed Jun 6, 2019
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Commits on Jun 12, 2019

  1. Debug.

    @nwinner
    nwinner committed Jun 12, 2019
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Commits on Feb 10, 2020

  1. First design of cp2k module for atomate.

    @nwinner
    nwinner committed Feb 10, 2020
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Commits on Feb 23, 2020

  1. 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.
    @nwinner
    nwinner committed Feb 23, 2020
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Commits on Mar 10, 2020

  1. 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.
    @nwinner
    nwinner committed Mar 10, 2020
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Commits on Mar 12, 2020

  1. 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.
    @nwinner
    nwinner committed Mar 12, 2020
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  2. Wavefunction files are bytes files. File copying needs to handle that.

    @nwinner
    nwinner committed Mar 12, 2020
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Commits on Mar 13, 2020

  1. 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.
    @nwinner
    nwinner committed Mar 13, 2020
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Commits on Mar 15, 2020

  1. Merge with master

    @nwinner
    nwinner committed Mar 15, 2020
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  2. Merge https://github.com/hackingmaterials/atomate into cp2k

    @nwinner
    nwinner committed Mar 15, 2020
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  3. user_tasks.py not needed, now in MPMorph

    @nwinner
    nwinner committed Mar 15, 2020
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Commits on Mar 18, 2020

  1. Database was missing kwargs, led to errors. 

    Drones needs to use num_sites of structure object.
    @nwinner
    nwinner committed Mar 18, 2020
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Commits on Mar 21, 2020

  1. Cleanup.

    @nwinner
    nwinner committed Mar 21, 2020
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Commits on Mar 31, 2020

  1. Beginning to integrate the ability to do defect workflows by building 

    of of Danny Broberg's implementation for VASP.
    @nwinner
    nwinner committed Mar 31, 2020
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Commits on Apr 1, 2020

  1. Debugging last commit on the cluster.

    @nwinner
    nwinner committed Apr 1, 2020
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Commits on Apr 19, 2020

  1. Minor refinements

    @nwinner
    nwinner committed Apr 19, 2020
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Commits on Apr 20, 2020

  1. Minor refinements

    @nwinner
    nwinner committed Apr 20, 2020
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  2. Typo.

    @nwinner
    nwinner committed Apr 20, 2020
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Commits on May 12, 2020

  1. Testing from very simple cell_opt wfs on the cluster.

    @nwinner
    nwinner committed May 12, 2020
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Commits on May 18, 2020

  1. Database manipulation for CalcDb task

    @nwinner
    nwinner committed May 18, 2020
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Commits on May 22, 2020

  1. Missing import statement.

    @nwinner
    nwinner committed May 22, 2020
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Commits on May 26, 2020

  1. Drones: fft can only apply to array, not array of arrays 

    utils: return entire scaling matrix
    @nwinner
    nwinner committed May 26, 2020
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Commits on Jun 9, 2020

  1. Incorrect hartree file parsing. Works now, but might change again later.

    @nwinner
    nwinner committed Jun 9, 2020
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Commits on Jun 15, 2020

  1. Bug.

    @nwinner
    nwinner committed Jun 15, 2020
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Commits on Jul 1, 2020

  1. Corrections to the drone assimilation.

    @nwinner
    nwinner committed Jul 1, 2020
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Commits on Jul 29, 2020

  1. Written incorrectly. It was working because the underlying sets were not 

    implemented properly.
    @nwinner
    nwinner committed Jul 29, 2020
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  2. Fixing write inputs.py.

    @nwinner
    nwinner committed Jul 29, 2020
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Commits on Aug 9, 2020

  1. Quick commit. Saving state.

    @nwinner
    nwinner committed Aug 9, 2020
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