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Updating NOCI+DFT #42

Merged
merged 7 commits into from
Nov 22, 2023
Merged

Updating NOCI+DFT #42

merged 7 commits into from
Nov 22, 2023

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fsmoncadaa
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Merging the latest changes from master into my branch to fully update it

efposadac and others added 7 commits October 2, 2023 00:33
Adding compatibility to compile with MacOS
…parse all input options while creating the aux file

added a test with mixed case entries
… now uppercase in DFT and output programs.

Modified test scripts to accept different lowdin2 scripts
…sitivity

#36 issue fixed by parsing all strings in the input file and converting them to uppercase.
Added new tests for the NOCI with non-coulombic potentials for He2@C60 and He3@C60
…-didnt-work

Fixed error #40, caused by fortran strings errors in the NOCI module
@fsmoncadaa fsmoncadaa merged commit 7e365b8 into NOCI+DFT Nov 22, 2023
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2 participants