Gram-Schmidt orthogonalization for small linear molecules #218
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-Normal modes calculations for the five small linear molecules from BH, which previously failed during the orthogonalization process, now work properly. Another five BH reactions that worked previously were also tested to ensure consistent results.
-All tests are passing. The change slightly affected the IRC test results. To improve the test cases, the IRC input geometries were re-optimized using corresponding QC software packages. The IRC step size was also increased from 0.05 to 0.3 to decrease the IRC test running time from 418 seconds to 237 seconds.
-Another IRC example, the H2O molecule flipping, was added.
-Python v3.7 was removed from
test-pip.yml.