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8bb2c1e179
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Improved text backend
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2024-12-30 02:54:24 +01:00 |
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c502a6166d
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Merge branch 'master' into debug_flags
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2024-12-30 02:40:37 +01:00 |
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35795a9c35
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Update determinant test such that last chunk is smaller (100 dets in 7 chunks)
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2024-12-30 00:09:19 +01:00 |
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d2c5dc7fa1
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Merge branch 'master' into debug_flags
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2024-12-12 09:51:05 +01:00 |
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Phillip Seeber
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df0e3a8e1c
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add nix build instructions and README section (#173)
# Conflicts:
# README.md
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2024-12-11 16:15:12 +01:00 |
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751b3c9d79
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Fixed valgrind issue with trim
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2024-12-06 11:20:26 +01:00 |
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c7d5d4255b
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Fixed valgrind test_f.f90
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2024-12-06 11:09:55 +01:00 |
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cd369bd187
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Fix previous commit
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2024-12-05 18:24:43 +01:00 |
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72619db8c4
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Removed strnlen
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2024-12-05 14:09:46 +01:00 |
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a5d39acc92
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Replaced some strnlen by memcpy
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2024-12-05 14:00:13 +01:00 |
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770b136c59
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Revert "Fixed strncpy"
This reverts commit 363851314be6712254846016a974baee8f14d028.
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2024-12-05 13:29:23 +01:00 |
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363851314b
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Fixed strncpy
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2024-12-05 13:23:59 +01:00 |
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66bb1e9c21
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Fixed bug for arrays of strings in text backend
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2024-12-05 13:10:00 +01:00 |
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e5a30615a6
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Merge branch 'master' into debug_flags
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2024-12-04 17:12:35 +01:00 |
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Evgeny Posenitskiy
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3d76eab5dd
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Add codes supporting TREXIO (#171)
* [skip ci] Add codes supporting TREXIO -> review needed
* [skip ci] Update README.md
* [skip ci] Include Anthony's comments
* [skip ci] Remove integrals to avoid confusion
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2024-12-04 16:48:29 +01:00 |
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a7c92b6903
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Forgot offset in example
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2024-11-21 09:46:36 +01:00 |
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0a6a537f97
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Merge branch 'master' of github.com:TREX-CoE/trexio
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2024-11-20 15:28:34 +01:00 |
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4d3d4c4607
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Added download link of tar.gz in documentation
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2024-11-20 15:28:04 +01:00 |
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1a07e6527f
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Added download link of tar.gz in documentation
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2024-11-20 15:27:38 +01:00 |
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8d534d8769
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Fixed unused parameters in hdf5
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2024-11-12 19:46:35 +01:00 |
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38a4b60906
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Added missing prototypes in the text backend
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2024-11-12 19:26:28 +01:00 |
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fad2df80b0
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Added sanitizer flags for fortran
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2024-11-12 15:21:32 +01:00 |
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d9e56c5578
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Merge branch 'det-checks' into debug_flags
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2024-11-12 15:20:41 +01:00 |
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2c7d8eab7f
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Fixed bug in test_f.f90
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2024-11-12 15:19:53 +01:00 |
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4bd147415c
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Merge branch 'det-checks' into debug_flags
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2024-11-12 12:00:40 +01:00 |
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e8ac919678
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Removed O2 from default fortran configuration
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2024-11-12 12:00:19 +01:00 |
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q-posev
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c9029293d2
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Fix a typo in the comment
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2024-11-11 20:03:40 +01:00 |
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debee617d0
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No warnings in trexio.c
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2024-11-11 19:05:15 +01:00 |
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d14b98b8a5
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More checks
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2024-11-11 18:09:38 +01:00 |
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cda0ad70a6
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Removed many warnings + added more checks
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2024-11-11 17:26:51 +01:00 |
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ff8e44d386
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Add -g to compiler flags
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2024-11-11 03:27:05 +01:00 |
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9204ecb891
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Retry tests
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2024-11-11 03:20:46 +01:00 |
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9459377a3f
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Changes after review
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2024-11-11 02:54:28 +01:00 |
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Evgeny Posenitskiy
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59a836bba2
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Try pinned SWIG from PyPI
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2024-11-10 21:57:54 +01:00 |
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Evgeny Posenitskiy
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f5ed4afb66
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SWIG 4.3 failed Python tests => downgrade
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2024-11-10 21:46:56 +01:00 |
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Evgeny Posenitskiy
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04453266a6
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Fix Python version in the CI testing
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2024-11-10 21:34:27 +01:00 |
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08674345a8
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Fix text interface for determinants
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2024-11-10 19:20:09 +01:00 |
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0a153491c9
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Fixed rust makefile
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2024-11-10 13:03:53 +01:00 |
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44b81fbc8f
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Merge pull request #166 from TREX-CoE/solid-harmonics
Solid harmonics
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2024-10-17 19:26:37 +02:00 |
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9ea712a434
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Fix ocaml version
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2024-10-16 17:00:19 +02:00 |
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da62668b1f
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Introduced real solid harmonics in the documentation
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2024-10-16 16:54:56 +02:00 |
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b68fe5a18a
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Merge branch 'master' of github.com:TREX-CoE/trexio
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2024-10-16 16:17:17 +02:00 |
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q-posev
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d88358fb7b
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[skip ci] Bump the patch version following 2.5.0 release
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2024-09-11 10:20:56 +02:00 |
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q-posev
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908842122e
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[wheel build] Release 2.5.0 + updated README
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2024-09-11 09:47:14 +02:00 |
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q-posev
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d0044bf7a0
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[skip ci] Enable back PyPI publishing for the upcoming release
v2.5.0
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2024-08-18 11:19:10 +02:00 |
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q-posev
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8100c6e3d4
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[wheel build] Test new release system using GH Trusted Publishing
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2024-08-18 10:35:46 +02:00 |
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q-posev
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56c2ab2e47
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[wheel build] Test new release system using GH Trusted Publishing
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2024-08-18 10:05:10 +02:00 |
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q-posev
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e90017c30e
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Bump version of upload-artifact action
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2024-08-18 10:04:37 +02:00 |
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q-posev
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415820028b
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Enable x86 macos CI
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2024-08-18 09:18:48 +02:00 |
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q-posev
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7c352b20c5
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[wheel build] (bring back the sanitizer check
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2024-08-18 00:33:44 +02:00 |
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