Add MTS test#93
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@@ Coverage Diff @@
## master #93 +/- ##
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+ Coverage 81.68% 82.69% +1.00%
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Files 40 40
Lines 5820 5807 -13
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+ Hits 4754 4802 +48
+ Misses 1066 1005 -61
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This test was failing with Intel2018 due to minor numerical difference, so decreasing number of minimization steps might help.
suchanj
approved these changes
Mar 28, 2022
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I verified that the multiple time-stepping integration with the reference potential works for classical MD. Even though the code is writen to support PIMD, it does not currently work. The original plan was to implement the Path Integral ring contraction scheme of O. Maršálek, but I never got around to finish it.
Also cleaned up sample input files and extended the REMD test to test that ABIN gracefully stops when an empty file
EXITis present (this is howExitAbin.shworks).