Evgeny Posenitskiy
c860e4fdfe
Build and test new wheels (Python 3.10+ and manylinux tag 2.28 instead of 2.24) ( #165 )
...
* Upgrade manylinux wheels builder for new container envs
* [wheel build] test new Docker images and Py 3.10+ wheels on Test PyPI
* [wheel build] test new Docker images and Py 3.10+ wheels on Test PyPI
* [wheel build] Fix CI
* [wheel build] One more test
2024-08-17 18:22:43 +02:00
fa11989b86
Update prepare_python.sh ( #164 )
2024-08-10 17:34:44 +02:00
8f41ef3cfa
Merge pull request #162 from TREX-CoE/test-numpy2
...
Test numpy 2.0
2024-06-28 10:11:37 +02:00
q-posev
19adc9d811
RM deprecated oldest-supported-numpy
2024-06-27 17:02:07 +02:00
q-posev
62b12b59ae
Update SWIG interface
2024-06-27 17:01:27 +02:00
Evgeny Posenitskiy
92504e0bea
First try macos-arm64 ( #137 )
...
* First try macos-arm64
* Test new macos-14 runner
* Update actions.yml
* Install libtool
* Install swig
* User install for python
* Update install_pytrexio.sh
* Update install_pytrexio.sh
* Update install_pytrexio.sh
* Update Makefile.am
* Update Makefile.am
* Update Makefile.am
* Update actions.yml
* Update actions.yml
* Update install_pytrexio.sh [skip ci]
* Update actions.yml
* Update Makefile.am
* Update actions.yml
* Setup venv in CI and not in the installation script
2024-06-16 19:13:59 +02:00
05b943f6ed
Made Crtl-C Ctrl-C in trex.org ;-)
2024-05-24 10:14:45 +02:00
effc14cb7d
Fix #156
2024-05-23 17:58:41 +02:00
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
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
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
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
3df234004b
Fixed CI
2024-03-20 15:02:18 +01:00
3d00494a1b
Typo
2024-03-20 14:51:37 +01:00
0d4a0cd353
Added row- and column- major orderings in documentation
2024-03-20 14:49:58 +01:00
8a333ef657
Update README
2024-03-15 17:52:40 +01:00
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
7fa481882b
Fixed formulas for NAOs
2024-03-13 14:25:02 +01:00
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
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
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
3689ba33ac
Review
2024-01-11 14:56:00 +01:00
241f751dad
Merge branch 'master' into readme
2023-12-13 11:06:25 +01:00
d1196d7c28
Merge pull request #135 from TREX-CoE/fix-python-numpy
...
Bump numpy requirements
2023-12-13 11:06:10 +01:00
b91c1a8537
Update README.md
...
Bold text
2023-12-13 11:04:40 +01:00
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
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
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
354d1cd1f2
Removed JSON string in trexio.h
2023-10-25 13:45:44 +02:00
c1c44e7d56
Add instructions for Rust and OCaml
2023-10-25 11:36:22 +02:00
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
