Adds ORCA version extraction #109
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@@ Coverage Diff @@
## v1.2.0 #109 +/- ##
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- Coverage 96.05% 96.04% -0.01%
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Files 85 85
Lines 9219 9233 +14
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+ Hits 8855 8868 +13
- Misses 364 365 +1
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This PR adds a
_get_version_no_outputmethod to the ORCA wrapper, which in turn enables checking if the vdw charge scheme needs to be turned off when running analytical Hessian calculations. Unfortunately, this cannot be tested in CI 😕