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mirror of https://github.com/TREX-CoE/trexio.git synced 2024-12-23 04:43:57 +01:00
Commit Graph

1230 Commits

Author SHA1 Message Date
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
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)
* 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
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
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