41 Commits

Author	SHA1	Message	Date
q-posev	472671190c	Add config file for pytest	2023-05-25 18:52:52 +02:00
q-posev	326686e44c	Build and test Python API without HDF5 back end	2023-05-25 18:20:56 +02:00
q-posev	bdf770d617	Fix Python tests and static checker warnings	2022-09-28 12:48:18 +02:00
q-posev	755e94afab	Add tests for to_bitfield_list conversion	2022-07-12 17:21:53 +02:00
q-posev	405f19c4bc	Adapt the tests	2022-07-04 11:23:47 +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
q-posev	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
q-posev	109f3ea41f	Add tests for to_orbital_list_up_dn functions	2022-04-22 13:18:29 +02:00
q-posev	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
q-posev	0e75cb42b5	Add support for Python with statement ... (see PEP 343 for more details)	2022-03-07 14:12:31 +01:00
q-posev	246847b8d5	Merge branch 'master' into add-auto-backend	2022-01-25 16:24:34 +01:00
q-posev	d9309f5ab2	modify some tests to use TREXIO_AUTO back end	2022-01-25 15:00:55 +01:00
q-posev	8947f6caa7	Merge branch 'master' into add-unsafe-open-mode	2022-01-24 18:25:52 +01:00
q-posev	6ac4e0c761	add tests for the unsafe mode in the Python API	2022-01-24 16:29:40 +01:00
q-posev	5e82e0fc57	add tests for trexio_info	2022-01-20 14:22:32 +01:00
q-posev	e9db0c66d4	add tests	2022-01-19 14:08:38 +01:00
q-posev	0cadb4ea0b	add the tests for the top-level Python API of sparse data	2021-12-27 14:02:58 +01:00
q-posev	c92cae947f	[WIP] adapt the test of the low-level (pytrexio) API for sparse data	2021-12-24 11:51:06 +01:00
q-posev	72897e4b5d	[WIP] read/write of sparse data in Python	2021-12-23 18:27:24 +01:00
q-posev	6cf6121f50	fix pytrexio test	2021-11-02 10:30:35 +01:00
q-posev	7459589701	adapt the tests to use basis_shell_num	2021-10-21 15:52:12 +02:00
q-posev	64b3e25da5	fix Python tests for basis_nucleus_index	2021-10-19 10:43:00 +02:00
q-posev	67b00efa9c	handle return error of trexio_open in the Python API	2021-09-22 16:40:55 +02:00
q-posev	1589995775	do not use warnings for an attempt to overwrite in the Python API	2021-09-13 11:46:31 +02:00
q-posev	2bd4ef9bfd	add has_ functions to the Python API	2021-09-13 11:29:00 +02:00
q-posev	77e3f1ac11	print UserWarning instead of raising Error for an attempt to overwrite data ... following suggestion of Vijay G.C.	2021-09-12 14:24:50 +02:00
q-posev	96678fea2e	adapt write functions to receive multidimensional arrays or lists	2021-09-07 17:14:23 +02:00
q-posev	ced8210ff0	BUG: trexio_open fails when test script is executed from outside the root test directory	2021-08-30 18:23:24 +03:00
q-posev	5a2b4d96a7	reshape output arrays by default when reading from the file	2021-08-27 16:08:39 +03:00
q-posev	7b5ebf6272	implement TREXIO File class and change import of pytrexio module	2021-08-26 17:01:53 +03:00
q-posev	4c28a4cac8	add type converters for numerical arrays in read/write Python functions	2021-08-26 13:14:46 +03:00
q-posev	2911e91941	make dim an optional argument in read_ functions ... if dim is None - the function read all necessary dimensions from the TREXIO file	2021-08-24 12:51:43 +03:00
q-posev	f30c6f60a6	document test_api file	2021-08-21 13:14:59 +03:00
q-posev	5d5025ae1d	get rid of _safe suffix and add dimension to read_dset_str functions	2021-08-20 13:43:15 +03:00
q-posev	8d8658fabf	minor cleaning + exception handling for an unsafe call to the safe API	2021-08-18 15:42:10 +03:00
q-posev	cb1e83ca57	adapt tests to check both pytrexio and trexio_api modules	2021-08-18 13:40:27 +03:00
q-posev	808adc7cd8	add typemaps and tests for numpy int arrays ... + some cleaning in the Python test and SWIG interface files	2021-08-06 14:04:29 +03:00
q-posev	2854d617d4	make python directory and adapt build process	2021-08-05 12:55:18 +03:00