 Anthony Scemama
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8e0a9be9ad
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Add metadata to TREXIO
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2024-04-05 14:25:45 +02:00 |
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Anthony Scemama
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df9299c661
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Updated documentation
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2024-03-20 16:06:44 +01:00 |
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Anthony Scemama
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590463063f
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Adapted trexio file for full path
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2024-03-05 15:37:09 +01:00 |
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Anthony Scemama
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b25489e14c
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Fix modifying determinants before mo_label exists
continuous-integration/drone/push Build is failing
Details
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2023-11-27 14:25:05 +01:00 |
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Anthony Scemama
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1e12eba42b
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Changed how libraries are handled
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2023-09-19 14:43:42 +02:00 |
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Anthony Scemama
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ff5d62f840
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Fix normalization factor in trexio
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2023-05-31 11:01:51 +02:00 |
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Anthony Scemama
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f0ad63966a
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Fixes for numerical orbitals in qp_import
continuous-integration/drone/push Build is failing
Details
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2023-05-30 22:08:40 +02:00 |
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Anthony Scemama
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b8804f058a
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Moved qp_import_trexio.py
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2023-05-12 21:38:01 +02:00 |
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Anthony Scemama
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6d1cf74e09
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Added NEED in trexio
continuous-integration/drone/push Build is failing
Details
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2023-05-12 19:58:15 +02:00 |
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Anthony Scemama
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a2627e7925
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Introduced TREXIO in QP
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2023-05-12 16:04:45 +02:00 |
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Anthony Scemama
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4959882293
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Added TREXIO module
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2023-05-11 22:48:48 +02:00 |