Muhammed Shuaibi
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issues of
Muhammed Shuaibi
Hi - I was looking to retrieve forces from Orca logfiles and noticed https://cclib.github.io/data_notes.html#grads describes `grads` as corresponding to forces. However, looking at the parser - https://github.com/cclib/cclib/blob/90bfaad384081d63e41ca8a66b6656fd43cbf6ca/cclib/parser/orcaparser.py#L777-L795 this seems to...
ORCA
docs
we've gotten requests to release the isolated atomic references that went into the HOF references we are using.
enhancement
patch
cla signed