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dftd3 / simple-dftd3

reimplementation of the DFT-D3 program
https://dftd3.readthedocs.io
GNU Lesser General Public License v3.0
51 stars 24 forks source link

ILP64 support #22

Closed dmejiar closed 3 months ago

dmejiar commented 2 years ago

Adds support for ilp64 BLAS libraries

codecov[bot] commented 2 years ago

Codecov Report

All modified and coverable lines are covered by tests :white_check_mark:

Project coverage is 50.32%. Comparing base (3a50cbd) to head (a9ae77f). Report is 4 commits behind head on main.

:exclamation: Current head a9ae77f differs from pull request most recent head e157c8a

Please upload reports for the commit e157c8a to get more accurate results.

Additional details and impacted files ```diff @@ Coverage Diff @@ ## main #22 +/- ## ========================================== + Coverage 48.63% 50.32% +1.68% ========================================== Files 34 34 Lines 3707 3750 +43 Branches 1518 1595 +77 ========================================== + Hits 1803 1887 +84 + Misses 1207 1192 -15 + Partials 697 671 -26 ```

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awvwgk commented 3 months ago

BLAS dependency has been effectively removed with https://github.com/dftd3/simple-dftd3/commit/4c6c7825ba25288d62047a1ecf8edaccecd7061a