b7577c5012
[wheel build] Fix single-precision in float scalars
2023-05-05 12:54:51 +02:00
13567fceb8
[wheel build] Set version number to 2.3.1 for fixing text backend in python
2023-04-26 10:10:42 +02:00
fbd44013db
Bumd the minor version after the release
2023-04-03 22:45:54 +02:00
a385fa7010
Cleaned also python
2023-01-16 14:58:35 +01:00
23b6c9008a
Added Jastrow group and reorganize data
2023-01-02 16:01:51 +01:00
c98c4b4721
Require numpy<1.23 for installation with Intel
2022-12-26 12:28:48 +01:00
bdf770d617
Fix Python tests and static checker warnings
2022-09-28 12:48:18 +02:00
755e94afab
Add tests for to_bitfield_list conversion
2022-07-12 17:21:53 +02:00
7b408aed2e
Enforce C99 standard during pytrexio compilation
2022-07-11 15:32:57 +02:00
2d1a3da8bc
Revert "Bump version of python interface"
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This reverts commit 14d5a23c23
2022-07-04 17:03:55 +02:00
14d5a23c23
Bump version of python interface
2022-07-04 16:00:08 +02:00
405f19c4bc
Adapt the tests
2022-07-04 11:23:47 +02:00
189f6de6a9
Upgrade the minor versions after the release
2022-06-03 11:37:02 +02:00
3078f825e7
Revert "Upgrade the minor version before the release"
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This reverts commit 22531b47eb
2022-06-03 09:51:31 +02:00
22531b47eb
Upgrade the minor version before the release
2022-06-03 09:49:15 +02:00
d8cc5dc790
Fixes for the Python API
2022-06-03 09:46:23 +02:00
q-posev
53a408953d
Update the wheels scripts and add benzene data
2022-06-01 17:52:52 +02:00
q-posev
2876d73885
Switch to pytest for unit testing
2022-06-01 17:42:30 +02:00
9186a9493f
Adapt the tests to shifted MO indices
2022-05-23 16:02:45 +02:00
q-posev
9bbfc34ee5
Update unit tests to use get_int64_num
2022-04-29 12:17:38 +02:00
41c1bde0df
Ignore warnings about unused (generated) variables
2022-04-22 13:40:27 +02:00
109f3ea41f
Add tests for to_orbital_list_up_dn functions
2022-04-22 13:18:29 +02:00
7f16ade48f
Add tests
2022-04-15 15:21:20 +02:00
q-posev
3bc8a449db
Add Python test for determinants
2022-04-12 19:08:43 +02:00
823372aa89
Align Python API version with the upstream C
2022-03-07 14:39:06 +01:00
0e75cb42b5
Add support for Python with statement
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(see PEP 343 for more details)
2022-03-07 14:12:31 +01:00
246847b8d5
Merge branch 'master' into add-auto-backend
2022-01-25 16:24:34 +01:00
d9309f5ab2
modify some tests to use TREXIO_AUTO back end
2022-01-25 15:00:55 +01:00
8947f6caa7
Merge branch 'master' into add-unsafe-open-mode
2022-01-24 18:25:52 +01:00
6ac4e0c761
add tests for the unsafe mode in the Python API
2022-01-24 16:29:40 +01:00
5e82e0fc57
add tests for trexio_info
2022-01-20 14:22:32 +01:00
2ce3f09c7f
return --force-reinstall option to manual Python installation
2022-01-19 14:09:28 +01:00
e9db0c66d4
add tests
2022-01-19 14:08:38 +01:00
e4073d0a8c
add PyPI version badge to README
2022-01-17 19:14:58 +01:00
Evgeny Posenitskiy
dcb976010f
Automate build and upload of CPython wheels ( #72 )
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* use PyPA build package to produce wheels
* update the Makefile and install_pytrexio to use PyPA build package
* remove MacOS-11 from runners
* [MacOS] portable expression for FreeBSD sed
* disable usage of NUMPY_INCLUDEDIR env variable
* activate PyPI upload and disable TestPyPI
2022-01-07 18:47:23 +01:00
f1e3d34ea4
[wheel build] test GitHub actions
2022-01-07 11:03:00 +01:00
1a5babd403
incorporate changes from the stand-alone trexio-pypi-test repo
2022-01-07 10:25:09 +01:00
fc08ee68ef
Merge branch 'master' of github.com:TREX-CoE/trexio
2022-01-05 14:05:25 +01:00
6ab5c67ebe
[pre-release] upgrade versions and produce wheels for CPython 3.10
2021-12-27 16:26:17 +01:00
0cadb4ea0b
add the tests for the top-level Python API of sparse data
2021-12-27 14:02:58 +01:00
c92cae947f
[WIP] adapt the test of the low-level (pytrexio) API for sparse data
2021-12-24 11:51:06 +01:00
72897e4b5d
[WIP] read/write of sparse data in Python
2021-12-23 18:27:24 +01:00
6cf6121f50
fix pytrexio test
2021-11-02 10:30:35 +01:00
7459589701
adapt the tests to use basis_shell_num
2021-10-21 15:52:12 +02:00
64b3e25da5
fix Python tests for basis_nucleus_index
2021-10-19 10:43:00 +02:00
5756b5df33
upgrade major versions due to changes in basis and ECP formats
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needed to indicate that the backward copatibility will be broken
2021-10-19 10:24:44 +02:00
aadaf2db8d
better README
2021-10-07 14:06:56 +02:00
q-posev
01e4476c19
minor update for better Python builds
2021-10-01 10:48:13 +02:00
6262fd6e9f
pin numpy versions to avoid RuntimeError when importing trexio
2021-09-30 17:23:43 +02:00
Evgeny Posenitskiy
1ba0876d81
Merge pull request #60 from TREX-CoE/exit-code-for-open
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Return error code from trexio_open
2021-09-24 12:45:37 +02:00
