q-posev
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a9cdc2773d
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Fix CI
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2025-01-02 23:14:21 +01:00 |
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q-posev
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1513eecaab
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Refactored CI: first do valgrind and then debug configure
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2025-01-02 23:07:46 +01:00 |
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q-posev
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d804b14678
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No need for -g in FCFLAGS
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2025-01-02 23:03:58 +01:00 |
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q-posev
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0fd9779a1e
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Add hardcore valgring checking
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2025-01-02 23:03:22 +01:00 |
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Evgeny Posenitskiy
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886561a847
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Merge branch 'master' into debug_flags
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2025-01-02 22:19:20 +01:00 |
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Evgeny Posenitskiy
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ccb9bf8587
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Merge pull request #168 from TREX-CoE/det-checks
Fix text backend for determinants + check consistency of determinants
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2025-01-02 22:14:37 +01:00 |
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q-posev
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4f1d44b920
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Clear debug prints
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2025-01-02 22:10:21 +01:00 |
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Evgeny Posenitskiy
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4d78926015
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Rollback parallel tests
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2025-01-02 22:06:43 +01:00 |
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q-posev
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91585a6811
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Fix Python tests: align with the C ones
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2025-01-02 21:29:36 +01:00 |
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deb0e65fa5
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Merge branch 'master' into debug_flags
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2024-12-30 03:21:20 +01:00 |
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156f09ff8a
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Merge branch 'master' of github.com:TREX-CoE/trexio
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2024-12-30 03:21:09 +01:00 |
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8cbc71ecb2
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Fixed previous commit
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2024-12-30 03:20:56 +01:00 |
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0ba81ac715
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Merge pull request #172 from TREX-CoE/madelung
Add Madelung correction
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2024-12-30 03:02:49 +01:00 |
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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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5a657b4035
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Merge branch 'master' into madelung
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2024-12-12 09:50:34 +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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9e8b2e92f3
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Add Madelung
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2024-12-07 11:41:33 +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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