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[WIP] Integration for CP2K#383

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nwinner wants to merge 55 commits intohackingmaterials:mainhackingmaterials/atomate:mainfrom nwinner:cp2knwinner/atomate:cp2kCopy head branch name to clipboard

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Commits on Apr 22, 2019

• Fixed import.

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Commits on Apr 25, 2019

• A lot of clean-up. Had not been addressed in a while by the devs it looks like.

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• Added lammps_input_set so that atom_style can be retained as a variable

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Commits on May 7, 2019

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

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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

• fix

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• fix

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Commits on May 16, 2019

• Minor correction to glue_tasks. If reading in the WAVECAR (which could happen if starting a difficult-to-converge calculation from a previous WAVECAR) then it needs to handle

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Commits on Jun 5, 2019

• Lammps should support env_chk

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• Lammps should support env_chk

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• Exploring a new firetask.

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• Debug.

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Commits on Jun 6, 2019

• Lammps should support env_chk

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• Trying something different. Adding a seperate file for my user task.

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• Added a brief function to transmute after relaxing.

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• Working on this new task.

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• Working on Lammps run_calc

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• Debug

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• Lammps Run

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• Working on it.

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• debug

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• Lammps should support env_chk

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• Lammps should support env_chk

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• Debug

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• debug

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• debug

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• debug

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• debug

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Commits on Jun 12, 2019

• Debug.

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Commits on Feb 10, 2020

• First design of cp2k module for atomate.

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Commits on Feb 23, 2020

• First commit for the cp2k module in atomate. Pretty rough, but to start

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Commits on Mar 10, 2020

• 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 s…

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Commits on Mar 12, 2020

• File copying is a little messy right now. The change of file names across different Cp2k executions could be problematic. Probably the best way to deal with it is to assert a universal project name…

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• Wavefunction files are bytes files. File copying needs to handle that.

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Commits on Mar 13, 2020

• File copying is now to the point where things will at least run

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Commits on Mar 15, 2020

• Merge with master

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• Merge https://github.com/hackingmaterials/atomate into cp2k

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• user_tasks.py not needed, now in MPMorph

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Commits on Mar 18, 2020

• Database was missing kwargs, led to errors.

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Commits on Mar 21, 2020

• Cleanup.

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Commits on Mar 31, 2020

• Beginning to integrate the ability to do defect workflows by building

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Commits on Apr 1, 2020

• Debugging last commit on the cluster.

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Commits on Apr 19, 2020

• Minor refinements

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Commits on Apr 20, 2020

• Minor refinements

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• Typo.

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Commits on May 12, 2020

• Testing from very simple cell_opt wfs on the cluster.

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Commits on May 18, 2020

• Database manipulation for CalcDb task

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Commits on May 22, 2020

• Missing import statement.

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Commits on May 26, 2020

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

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Commits on Jun 9, 2020

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

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Commits on Jun 15, 2020

• Bug.

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Commits on Jul 1, 2020

• Corrections to the drone assimilation.

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Commits on Jul 29, 2020

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

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• Fixing write inputs.py.

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Commits on Aug 9, 2020

• Quick commit. Saving state.

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