TREX
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trexio
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1187 Commits

Author SHA1 Message Date
Evgeny Posenitskiy f2a476eff8
Merge pull request #148 from TREX-CoE/osc 
Add oscillating orbitals
 2024-05-14 15:53:40 +02:00
Abdallah Ammar 02abbfdf76 Add oscillating orbitals 2024-05-14 15:19:46 +02:00
Anthony Scemama 1117a5b407
Added kpoint to MO group (#138) 
* Added kpoint to MO group

* Added k-vector info

* Created json blocks

* Added k-point weights
 2024-05-13 17:06:18 +02:00
Anthony Scemama 9e262bada9
Improved modern fortran compliance (#147) 
* Improved modern fortran compliance

---------

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