globus-labs / mof-generation-at-scale / 8614138949
48%

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Jobs 1
Files 81
Run time 1min
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coverage: 41.352% (-0.3%) from 41.611%
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Add optimization as an option for CP2K (#106)

* Add optimization as an option

* Write generation task to disk after resolving ligands

Fixes #107

* Return the atoms object from relaxation

* Ensure we are only selecting PBE

17 of 26 new or added lines in 1 file covered. (65.38%)

29 existing lines in 2 files now uncovered.

4146 of 10026 relevant lines covered (41.35%)

0.41 hits per line

Jobs
ID Job ID Ran Files Coverage
1 8614138949.1 0
41.35
Source Files on build 8614138949
Detailed source file information is not available for this build.