globus-labs / mof-generation-at-scale / 8561588732
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Run time 314min
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Add interface for CP2K computations (#73)

* Update environment-cuda117.yml

* Add CP2K harness

* Update environment-cuda117.yml

* Update cp2k-pbe-template.inp

* Update cp2k-pbe-template.inp

* Update cp2k-pbe-template.inp

* Update cp2k-pbe-template.inp

* Update cp2k.py

* Update cp2k-pbe-template.inp

* Update test_cp2k.py

* Update test_cp2k.py

* Update environment-cuda117.yml

* Update environment-cuda117.yml

* Create job_control.txt

* add chargemol files

* Update cp2k.py

* Update cp2k.py

* Update cp2k.py

* Update cp2k-pbe-template.inp

* Update cp2k.py

* Update cp2k-pbe-template.inp

* Update cp2k-pbe-template.inp

* Update cp2k.py

* Update cp2k.py

* Update job_control.txt

* Update job_control.txt

* Update cp2k.py

* delete chargemol param files

* Update environment-cuda117.yml

* Update cp2k.py

* Update cp2k.py

* Update cp2k.py

* Update cp2k.py

* Update cp2k.py

* Update cp2k.py

* Update cp2k.py

* Update cp2k.py

* Update cp2k.py

* Update cp2k.py

* Update test_cp2k.py

* Update cp2k-pbe-template.inp

* Update cp2k.py

* Update environment-aurora.yml

* Update environment-cpu.yml

* Update python-package-conda.yml

* Update python-package-conda.yml

* Update python-package-conda.yml

* Update python-package-conda.yml

* Update test_cp2k.py

* Update python-package-conda.yml

* Update python-package-conda.yml

* Update python-package-conda.yml

* Update python-package-conda.yml

* Update python-package-conda.yml

* Update python-package-conda.yml

* Update test_cp2k.py

* Update test_cp2k.py

* Update test_cp2k.py

* Update cp2k-pbe-template.inp

* Separate chargemol into separate function

---------

Co-authored-by: doublylinkedlist <williamyxl@gmail.com>

52 of 57 new or added lines in 1 file covered. (91.23%)

4296 of 10136 relevant lines covered (42.38%)

0.42 hits per line

New Missed Lines in Diff

Lines Coverage ∆ File
5
91.23
 mofa/simulation/cp2k.py
Jobs
ID Job ID Ran Files Coverage
1 8561588732.1 81
42.38
Source Files on build 8561588732