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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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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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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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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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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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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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
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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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q-posev
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9038d5a68f
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[wheel build] Full-scale test of all wheels on Test PyPI
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2024-08-18 00:32:43 +02:00 |
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q-posev
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1a167aee7a
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[wheel build] Full-scale test of all wheels on Test PyPI
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2024-08-18 00:13:49 +02:00 |
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q-posev
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634dbab437
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[wheel build] Last attempt to fix the tests :-)
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2024-08-17 23:44:27 +02:00 |
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q-posev
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38b84055eb
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[wheel build] Fixing the tests
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2024-08-17 23:33:21 +02:00 |
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q-posev
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5e60d3dfc7
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[wheel build] Try to fix the macos platform tags...
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2024-08-17 23:09:28 +02:00 |
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q-posev
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5258eb09e1
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[wheel build] Bring back fortran and try to cache HDF5
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2024-08-17 22:51:52 +02:00 |
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q-posev
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75ae5818b1
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[wheel build] Bring back fortran and try to cache HDF5
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2024-08-17 22:41:47 +02:00 |
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q-posev
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ed53fbbb01
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[wheel build] Fix paths (again)
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2024-08-17 22:27:03 +02:00 |
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q-posev
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dea443dc01
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[wheel build] Fix paths and CIBW test command
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2024-08-17 21:58:51 +02:00 |
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q-posev
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8f84766ebc
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[wheel build] Fix arm installation with rights
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2024-08-17 21:39:29 +02:00 |
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q-posev
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d50f8e8bc7
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[wheel build] Test macos wheels
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2024-08-17 21:14:57 +02:00 |
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q-posev
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269782be2b
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[wheel build] Test macos wheels
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2024-08-17 21:09:28 +02:00 |
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q-posev
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cebbbd1269
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[wheel build] Test macos wheels
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2024-08-17 20:45:15 +02:00 |
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q-posev
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6a4d9d4d87
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[wheel build] Test macos wheels
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2024-08-17 20:35:23 +02:00 |
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q-posev
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37a229786f
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[wheel build] Test macos wheels
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2024-08-17 20:20:18 +02:00 |
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