Phillip Seeber
df0e3a8e1c
add nix build instructions and README section ( #173 )
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# Conflicts:
# README.md
2024-12-11 16:15:12 +01:00
Evgeny Posenitskiy
3d76eab5dd
Add codes supporting TREXIO ( #171 )
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* [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
2024-12-04 16:48:29 +01:00
a7c92b6903
Forgot offset in example
2024-11-21 09:46:36 +01:00
0a6a537f97
Merge branch 'master' of github.com:TREX-CoE/trexio
2024-11-20 15:28:34 +01:00
4d3d4c4607
Added download link of tar.gz in documentation
2024-11-20 15:28:04 +01:00
Evgeny Posenitskiy
59a836bba2
Try pinned SWIG from PyPI
2024-11-10 21:57:54 +01:00
Evgeny Posenitskiy
f5ed4afb66
SWIG 4.3 failed Python tests => downgrade
2024-11-10 21:46:56 +01:00
Evgeny Posenitskiy
04453266a6
Fix Python version in the CI testing
2024-11-10 21:34:27 +01:00
0a153491c9
Fixed rust makefile
2024-11-10 13:03:53 +01:00
44b81fbc8f
Merge pull request #166 from TREX-CoE/solid-harmonics
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Solid harmonics
2024-10-17 19:26:37 +02:00
9ea712a434
Fix ocaml version
2024-10-16 17:00:19 +02:00
da62668b1f
Introduced real solid harmonics in the documentation
2024-10-16 16:54:56 +02:00
b68fe5a18a
Merge branch 'master' of github.com:TREX-CoE/trexio
2024-10-16 16:17:17 +02:00
q-posev
d88358fb7b
[skip ci] Bump the patch version following 2.5.0 release
2024-09-11 10:20:56 +02:00
q-posev
908842122e
[wheel build] Release 2.5.0 + updated README
2024-09-11 09:47:14 +02:00
q-posev
d0044bf7a0
[skip ci] Enable back PyPI publishing for the upcoming release
2024-08-18 11:19:10 +02:00
q-posev
8100c6e3d4
[wheel build] Test new release system using GH Trusted Publishing
2024-08-18 10:35:46 +02:00
q-posev
56c2ab2e47
[wheel build] Test new release system using GH Trusted Publishing
2024-08-18 10:05:10 +02:00
q-posev
e90017c30e
Bump version of upload-artifact action
2024-08-18 10:04:37 +02:00
q-posev
415820028b
Enable x86 macos CI
2024-08-18 09:18:48 +02:00
q-posev
7c352b20c5
[wheel build] (bring back the sanitizer check
2024-08-18 00:33:44 +02:00
q-posev
9038d5a68f
[wheel build] Full-scale test of all wheels on Test PyPI
2024-08-18 00:32:43 +02:00
q-posev
1a167aee7a
[wheel build] Full-scale test of all wheels on Test PyPI
2024-08-18 00:13:49 +02:00
q-posev
634dbab437
[wheel build] Last attempt to fix the tests :-)
2024-08-17 23:44:27 +02:00
q-posev
38b84055eb
[wheel build] Fixing the tests
2024-08-17 23:33:21 +02:00
q-posev
5e60d3dfc7
[wheel build] Try to fix the macos platform tags...
2024-08-17 23:09:28 +02:00
q-posev
5258eb09e1
[wheel build] Bring back fortran and try to cache HDF5
2024-08-17 22:51:52 +02:00
q-posev
75ae5818b1
[wheel build] Bring back fortran and try to cache HDF5
2024-08-17 22:41:47 +02:00
q-posev
ed53fbbb01
[wheel build] Fix paths (again)
2024-08-17 22:27:03 +02:00
q-posev
dea443dc01
[wheel build] Fix paths and CIBW test command
2024-08-17 21:58:51 +02:00
q-posev
8f84766ebc
[wheel build] Fix arm installation with rights
2024-08-17 21:39:29 +02:00
q-posev
d50f8e8bc7
[wheel build] Test macos wheels
2024-08-17 21:14:57 +02:00
q-posev
269782be2b
[wheel build] Test macos wheels
2024-08-17 21:09:28 +02:00
q-posev
cebbbd1269
[wheel build] Test macos wheels
2024-08-17 20:45:15 +02:00
q-posev
6a4d9d4d87
[wheel build] Test macos wheels
2024-08-17 20:35:23 +02:00
q-posev
37a229786f
[wheel build] Test macos wheels
2024-08-17 20:20:18 +02:00
q-posev
baa4b2a428
[wheel build] Test macos wheels
2024-08-17 20:02:26 +02:00
q-posev
69e81c1032
[wheel build] Test macos wheels
2024-08-17 19:41:45 +02:00
q-posev
410fa140e4
[wheel build] Downgrade the download-artifact version
2024-08-17 18:32:15 +02:00
q-posev
f06396a665
[wheel build] Test PyPI release with new CI
2024-08-17 18:23:50 +02:00
Evgeny Posenitskiy
c860e4fdfe
Build and test new wheels (Python 3.10+ and manylinux tag 2.28 instead of 2.24) ( #165 )
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* 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
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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 )
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* 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
097162a624
Updated OCaml binding
2024-05-27 15:21:52 +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
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Add oscillating orbitals
2024-05-14 15:53:40 +02:00
