Abdallah Ammar
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02abbfdf76
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Add oscillating orbitals
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2024-05-14 15:19:46 +02:00 |
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1117a5b407
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Added kpoint to MO group (#138)
* Added kpoint to MO group
* Added k-vector info
* Created json blocks
* Added k-point weights
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2024-05-13 17:06:18 +02:00 |
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9e262bada9
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Improved modern fortran compliance (#147)
* Improved modern fortran compliance
---------
Co-authored-by: Evgeny Posenitskiy <45995097+q-posev@users.noreply.github.com>
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2024-05-13 17:05:22 +02:00 |
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Evgeny Posenitskiy
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5cdc351d56
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Test master
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2024-05-13 15:55:02 +02:00 |
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Evgeny Posenitskiy
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cffdef1dc5
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Merge pull request #145 from stefabat/master
Fix interface return type and remove unused dummy argument
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2024-05-13 15:15:01 +02:00 |
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Stefano Battaglia
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ffd074ce89
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Fix interface return type and remove unusued dummy argument
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2024-05-08 15:27:51 +02:00 |
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bdc203164f
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Merge pull request #143 from TREX-CoE/row-major
Added both row-major and column-major representations in documentation.
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2024-03-22 15:45:27 +01:00 |
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3df234004b
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Fixed CI
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2024-03-20 15:02:18 +01:00 |
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3d00494a1b
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Typo
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2024-03-20 14:51:37 +01:00 |
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0d4a0cd353
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Added row- and column- major orderings in documentation
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2024-03-20 14:49:58 +01:00 |
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8a333ef657
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Update README
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2024-03-15 17:52:40 +01:00 |
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dc51f03c13
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Merge pull request #141 from TREX-CoE/hdf5_info
Adding new error msg for hf5
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2024-03-15 13:21:10 +01:00 |
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Max Hoffer
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e16d6ad00d
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Adding new error msg for hf5
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2024-03-15 11:24:02 +01:00 |
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7fa481882b
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Fixed formulas for NAOs
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2024-03-13 14:25:02 +01:00 |
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0c001fd5a3
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Merge pull request #140 from addman2/fix-equation-nao
Fix errors in latex formating of equations in Numerical orbitals
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2024-03-13 14:14:25 +01:00 |
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Otto Kohulak
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0a488e16bc
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Fix errors in latex formating of equations in Numerical orbitals
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2024-03-13 13:59:57 +01:00 |
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c368ac4c9d
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Merge pull request #139 from TREX-CoE/transrdm
Added 1e and 2e transition density matrices for GammCor
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2024-02-21 13:01:48 +01:00 |
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dd7147e4e0
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Added 1e and 2e transition density matrices for GammCor
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2024-02-16 14:43:35 +01:00 |
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Evgeny Posenitskiy
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e22b4807c1
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Merge pull request #136 from TREX-CoE/readme
Readme
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2024-01-11 16:02:09 +01:00 |
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3689ba33ac
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Review
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2024-01-11 14:56:00 +01:00 |
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241f751dad
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Merge branch 'master' into readme
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2023-12-13 11:06:25 +01:00 |
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d1196d7c28
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Merge pull request #135 from TREX-CoE/fix-python-numpy
Bump numpy requirements
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2023-12-13 11:06:10 +01:00 |
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b91c1a8537
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Update README.md
Bold text
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2023-12-13 11:04:40 +01:00 |
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4650e9ea7b
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Restructured README, and added TOC
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2023-12-13 11:03:06 +01:00 |
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Evgeny Posenitskiy
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a0a5fea8f1
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Bump numpy reqs version
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2023-12-10 12:57:48 +01:00 |
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Evgeny Posenitskiy
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e2766d289d
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Switch to oldest-supported-numpy for numpy deps
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2023-12-10 12:53:37 +01:00 |
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Evgeny Posenitskiy
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d67f124e35
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Merge pull request #134 from TREX-CoE/readme
Updated readme
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2023-12-10 12:47:03 +01:00 |
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9ac9ad1eb8
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Fix .local
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2023-12-09 15:10:43 +01:00 |
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Evgeny Posenitskiy
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cea5f1b02d
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Merge pull request #133 from joguenzl/master
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2023-12-09 12:13:24 +01:00 |
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442f0a2704
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Updated readme
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2023-12-07 14:42:10 +01:00 |
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joguenzl
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590c508d04
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Read TREXIO_DIR as CMake variable as well
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2023-11-30 12:35:45 +01:00 |
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joguenzl
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ae6f912306
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Substitute PROJECT_SOURCE_DIR for CMAKE_SOURCE_DIR
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2023-11-30 12:34:38 +01:00 |
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Evgeny Posenitskiy
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db7f7366d9
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Fix CI
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2023-10-27 13:09:54 +02:00 |
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Evgeny Posenitskiy
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5cb0894cb2
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Introduce test for version
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2023-10-27 13:07:48 +02:00 |
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Evgeny Posenitskiy
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a4a4a8d29c
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[wheel build] Remove leftovers of MacOS wheel build
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2023-10-27 12:21:09 +02:00 |
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Evgeny Posenitskiy
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d9c7533d6c
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[wheel build] retire MacOS X86 and Python 3.6 builds
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2023-10-27 12:13:03 +02:00 |
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Evgeny Posenitskiy
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1f29380c42
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[wheel build] release Python 2.4.2
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2023-10-27 11:53:39 +02:00 |
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Evgeny Posenitskiy
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2d3080a0ac
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Merge pull request #129 from TREX-CoE/rust
Rust interface
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2023-10-25 14:08:22 +02:00 |
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354d1cd1f2
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Removed JSON string in trexio.h
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2023-10-25 13:45:44 +02:00 |
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c1c44e7d56
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Add instructions for Rust and OCaml
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2023-10-25 11:36:22 +02:00 |
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51afc129ab
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Changeed version to 2.4.2 in OCaml, Rust Python and CMake. Added version_memo.txt to remember changes ;-)
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2023-10-25 11:29:58 +02:00 |
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9113da7185
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Fixing CI
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2023-10-24 19:58:32 +02:00 |
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8a2067d995
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Bump version to 2.4.2
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2023-10-24 19:54:10 +02:00 |
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92e71be956
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Added trex.json in tar.gz
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2023-10-24 19:46:15 +02:00 |
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d224396b4c
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Rust downloads TREXIO tar.gz
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2023-10-24 17:27:08 +02:00 |
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ccdf359a90
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Update version to 2.4.1
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2023-10-24 10:23:04 +02:00 |
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ca02aa67c1
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Removed version check
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2023-10-24 10:21:07 +02:00 |
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297a71ffb0
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Fixing publish
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2023-10-23 18:24:40 +02:00 |
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9919d4da8d
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Fixing cargo publish
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2023-10-23 18:16:23 +02:00 |
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3c3c0e40be
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Searching for trexio.h
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2023-10-23 18:12:32 +02:00 |
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