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bdf770d617
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Fix Python tests and static checker warnings
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2022-09-28 12:48:18 +02:00 |
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755e94afab
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Add tests for to_bitfield_list conversion
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2022-07-12 17:21:53 +02:00 |
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405f19c4bc
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Adapt the tests
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2022-07-04 11:23:47 +02:00 |
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q-posev
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53a408953d
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Update the wheels scripts and add benzene data
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2022-06-01 17:52:52 +02:00 |
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q-posev
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2876d73885
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Switch to pytest for unit testing
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2022-06-01 17:42:30 +02:00 |
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9186a9493f
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Adapt the tests to shifted MO indices
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2022-05-23 16:02:45 +02:00 |
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q-posev
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9bbfc34ee5
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Update unit tests to use get_int64_num
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2022-04-29 12:17:38 +02:00 |
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109f3ea41f
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Add tests for to_orbital_list_up_dn functions
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2022-04-22 13:18:29 +02:00 |
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7f16ade48f
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Add tests
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2022-04-15 15:21:20 +02:00 |
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q-posev
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3bc8a449db
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Add Python test for determinants
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2022-04-12 19:08:43 +02:00 |
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0e75cb42b5
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Add support for Python with statement
(see PEP 343 for more details)
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2022-03-07 14:12:31 +01:00 |
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246847b8d5
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Merge branch 'master' into add-auto-backend
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2022-01-25 16:24:34 +01:00 |
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d9309f5ab2
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modify some tests to use TREXIO_AUTO back end
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2022-01-25 15:00:55 +01:00 |
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8947f6caa7
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Merge branch 'master' into add-unsafe-open-mode
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2022-01-24 18:25:52 +01:00 |
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6ac4e0c761
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add tests for the unsafe mode in the Python API
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2022-01-24 16:29:40 +01:00 |
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5e82e0fc57
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add tests for trexio_info
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2022-01-20 14:22:32 +01:00 |
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e9db0c66d4
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add tests
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2022-01-19 14:08:38 +01:00 |
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0cadb4ea0b
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add the tests for the top-level Python API of sparse data
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2021-12-27 14:02:58 +01:00 |
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c92cae947f
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[WIP] adapt the test of the low-level (pytrexio) API for sparse data
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2021-12-24 11:51:06 +01:00 |
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72897e4b5d
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[WIP] read/write of sparse data in Python
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2021-12-23 18:27:24 +01:00 |
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6cf6121f50
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fix pytrexio test
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2021-11-02 10:30:35 +01:00 |
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7459589701
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adapt the tests to use basis_shell_num
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2021-10-21 15:52:12 +02:00 |
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64b3e25da5
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fix Python tests for basis_nucleus_index
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2021-10-19 10:43:00 +02:00 |
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67b00efa9c
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handle return error of trexio_open in the Python API
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2021-09-22 16:40:55 +02:00 |
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1589995775
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do not use warnings for an attempt to overwrite in the Python API
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2021-09-13 11:46:31 +02:00 |
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2bd4ef9bfd
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add has_ functions to the Python API
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2021-09-13 11:29:00 +02:00 |
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77e3f1ac11
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print UserWarning instead of raising Error for an attempt to overwrite data
following suggestion of Vijay G.C.
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2021-09-12 14:24:50 +02:00 |
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96678fea2e
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adapt write functions to receive multidimensional arrays or lists
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2021-09-07 17:14:23 +02:00 |
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ced8210ff0
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BUG: trexio_open fails when test script is executed from outside the root test directory
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2021-08-30 18:23:24 +03:00 |
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5a2b4d96a7
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reshape output arrays by default when reading from the file
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2021-08-27 16:08:39 +03:00 |
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7b5ebf6272
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implement TREXIO File class and change import of pytrexio module
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2021-08-26 17:01:53 +03:00 |
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4c28a4cac8
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add type converters for numerical arrays in read/write Python functions
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2021-08-26 13:14:46 +03:00 |
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2911e91941
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make dim an optional argument in read_ functions
if dim is None - the function read all necessary dimensions from the TREXIO file
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2021-08-24 12:51:43 +03:00 |
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f30c6f60a6
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document test_api file
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2021-08-21 13:14:59 +03:00 |
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5d5025ae1d
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get rid of _safe suffix and add dimension to read_dset_str functions
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2021-08-20 13:43:15 +03:00 |
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8d8658fabf
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minor cleaning + exception handling for an unsafe call to the safe API
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2021-08-18 15:42:10 +03:00 |
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cb1e83ca57
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adapt tests to check both pytrexio and trexio_api modules
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2021-08-18 13:40:27 +03:00 |
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808adc7cd8
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add typemaps and tests for numpy int arrays
+ some cleaning in the Python test and SWIG interface files
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2021-08-06 14:04:29 +03:00 |
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2854d617d4
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make python directory and adapt build process
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2021-08-05 12:55:18 +03:00 |
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