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mirror of https://github.com/TREX-CoE/trexio.git synced 2024-12-23 12:56:53 +01:00
Commit Graph

34 Commits

Author SHA1 Message Date
q-posev
326686e44c
Build and test Python API without HDF5 back end 2023-05-25 18:20:56 +02:00
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
405f19c4bc Adapt the tests 2022-07-04 11:23:47 +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
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
0e75cb42b5 Add support for Python with statement
(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
e9db0c66d4 add tests 2022-01-19 14:08:38 +01:00
0cadb4ea0b add the tests for the top-level Python API of sparse data 2021-12-27 14:02:58 +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
67b00efa9c handle return error of trexio_open in the Python API 2021-09-22 16:40:55 +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
following suggestion of Vijay G.C.
2021-09-12 14:24:50 +02:00
96678fea2e adapt write functions to receive multidimensional arrays or lists 2021-09-07 17:14:23 +02:00
ced8210ff0 BUG: trexio_open fails when test script is executed from outside the root test directory 2021-08-30 18:23:24 +03:00
5a2b4d96a7 reshape output arrays by default when reading from the file 2021-08-27 16:08:39 +03:00
7b5ebf6272 implement TREXIO File class and change import of pytrexio module 2021-08-26 17:01:53 +03:00
4c28a4cac8 add type converters for numerical arrays in read/write Python functions 2021-08-26 13:14:46 +03:00
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
f30c6f60a6 document test_api file 2021-08-21 13:14:59 +03:00
5d5025ae1d get rid of _safe suffix and add dimension to read_dset_str functions 2021-08-20 13:43:15 +03:00
8d8658fabf minor cleaning + exception handling for an unsafe call to the safe API 2021-08-18 15:42:10 +03:00
cb1e83ca57 adapt tests to check both pytrexio and trexio_api modules 2021-08-18 13:40:27 +03:00