exalearn / ExaMol
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6640632610

Pull #113

github

WardLT 
Add script for relaxing the structures

Right now, it is sequential and does not interface with job schedulers
Pull Request #113: Add support for computing adsorption energies

144 of 144 new or added lines in 14 files covered. (100.0%)

1940 of 2013 relevant lines covered (96.37%)

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2013 RELEVANT LINES 1940 COVERED LINES
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Source Files on add_adsorp

Recent builds

Builds Branch Commit Type Ran Committer Via Coverage
6640632610 add_adsorp Add script for relaxing the structures Right now, it is sequential and does not interface with job schedulers Pull #113 WardLT github
96.37
6639554886 add_adsorp Ensure we store which atoms are fixed Pull #113 WardLT github
96.42
6639555184 add_adsorp Merge 9ee633ab6 into c7e87d884 Pull #113 web-flow github
96.42
6631478717 add_adsorp Adjust mixing terms, ensure to write masking Followed params from https://groups.google.com/g/cp2k/c/MXYYuJmf1s0 Pull #113 WardLT github
96.27
6627273701 add_adsorp Support relaxation for 3D structures - Do not add vacuum layer around the cell - Use extxyz as an interchange format Pull #113 WardLT github
96.37
6468980485 add_adsorp Initial notebook for making surfaces Pull #113 WardLT github
96.2
6468980834 add_adsorp Merge 70ff68f98 into 384570809 Pull #113 web-flow github
96.31
6462040112 add_adsorp Merge 025e419a1 into 384570809 Pull #113 web-flow github
96.41
6461558967 add_adsorp Merge ee2816640 into 384570809 Pull #113 web-flow github
96.39
6461394915 add_adsorp Merge 962bc9499 into 384570809 Pull #113 web-flow github
98.24
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