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
b5d513ae36
update the latest commit of trexio-tutorials submodule
2021-09-24 10:05:07 +02:00
67b00efa9c
handle return error of trexio_open in the Python API
2021-09-22 16:40:55 +02:00
264faf9c74
adapt MANIFEST.in to the structure of examples directory
2021-09-14 10:51:36 +02:00
e9c376c83b
add trexio-tutorials repo as git submodule
2021-09-14 10:08:25 +02:00
8917cb747b
better README
2021-09-14 09:48:55 +02:00
71f4006987
better README + Binder badge
2021-09-13 17:21:34 +02:00
1589995775
do not use warnings for an attempt to overwrite in the Python API
2021-09-13 11:46:31 +02:00
2bd4ef9bfd
add has_ functions to the Python API
2021-09-13 11:29:00 +02:00
77e3f1ac11
print UserWarning instead of raising Error for an attempt to overwrite data
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following suggestion of Vijay G.C.
2021-09-12 14:24:50 +02:00
97f1d3b723
better documentation
2021-09-12 12:27:08 +02:00
ab3f56c023
remove jupyter from requirements.txt
2021-09-10 14:02:10 +02:00
q-posev
39c7587b5e
more portable setup of environment variables for install_pytrexio.sh
2021-09-10 13:36:51 +02:00
dcfe1da870
better documentation
2021-09-09 17:29:17 +02:00
