113 Commits

Author	SHA1	Message	Date
q-posev	1a5babd403	incorporate changes from the stand-alone trexio-pypi-test repo	2022-01-07 10:25:09 +01:00
q-posev	fc08ee68ef	Merge branch 'master' of github.com:TREX-CoE/trexio	2022-01-05 14:05:25 +01:00
q-posev	6ab5c67ebe	[pre-release] upgrade versions and produce wheels for CPython 3.10	2021-12-27 16:26:17 +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	5756b5df33	upgrade major versions due to changes in basis and ECP formats ... needed to indicate that the backward copatibility will be broken	2021-10-19 10:24:44 +02:00
q-posev	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
q-posev	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 ... Return error code from trexio_open	2021-09-24 12:45:37 +02:00
q-posev	b5d513ae36	update the latest commit of trexio-tutorials submodule	2021-09-24 10:05:07 +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	264faf9c74	adapt MANIFEST.in to the structure of examples directory	2021-09-14 10:51:36 +02:00
q-posev	e9c376c83b	add trexio-tutorials repo as git submodule	2021-09-14 10:08:25 +02:00
q-posev	8917cb747b	better README	2021-09-14 09:48:55 +02:00
q-posev	71f4006987	better README + Binder badge	2021-09-13 17:21:34 +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	97f1d3b723	better documentation	2021-09-12 12:27:08 +02:00
q-posev	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
q-posev	dcfe1da870	better documentation	2021-09-09 17:29:17 +02:00
q-posev	569fac5578	move set_NUMPY_INCLUDEDIR into tools directory	2021-09-09 17:28:37 +02:00
q-posev	b9c3ddb30e	FIX: bug related to import numpy in setup.py script ... use the custom NUMPY_INCLUDEDIR environment variable derived from a call to numpy.get_include	2021-09-09 15:09:26 +02:00
q-posev	58b611e21b	add setuptools and jupyter to requirements.txt	2021-09-09 15:08:01 +02:00
q-posev	09937c58c5	better README	2021-09-09 15:06:26 +02:00
q-posev	a8d14f4c79	better README for python	2021-09-08 19:53:45 +02:00
q-posev	04529823f6	add README file for the Python API	2021-09-08 19:34:16 +02:00
q-posev	04a713590a	FIX bug due to the direct import of numpy in the setup script ... + add more classifiers	2021-09-08 19:26:30 +02:00
q-posev	f24a274c4d	add requirements file with packages needed for a proper setup	2021-09-07 17:32:23 +02:00
q-posev	e72fbb4645	minor fixed in setup script to be compatible with Docker containers ... + replaced dependency on h5py with numpy	2021-09-07 17:31:25 +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	ad44e29e95	fix bug with Python version import	2021-08-30 15:08:26 +03:00
q-posev	cf51d3971f	read module version from _version.py file	2021-08-30 13:46:11 +03:00
q-posev	b8aff45d3b	add notes on Python build and installation issues	2021-08-27 16:14:33 +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	1b05157316	get HDF5 compilation flags from pythonic pkgconfig	2021-08-24 11:48:46 +03:00
q-posev	f30c6f60a6	document test_api file	2021-08-21 13:14:59 +03:00
q-posev	8b22494f2f	LDFLAGS may contain several items and should be passed second	2021-08-20 16:31:22 +03:00
q-posev	09823dd6a0	more portable build of the Python extension module with HDF5 paths propagated from configure script	2021-08-20 15:21:49 +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	902147b45b	better structure of the python directory	2021-08-18 15:40:42 +03:00
q-posev	4ebd13b040	change pytrexio to trexio + comments on compatibility tags and editable installations	2021-08-18 13:46:16 +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	31b14a891a	make trexio a Python package instead of a module to fix some installation issues	2021-08-18 13:26:57 +03:00
q-posev	9f8b6838df	minor cleaning	2021-08-18 13:15:23 +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	d0c19e0ce0	pytrexio build and pip install working	2021-08-05 17:55:34 +03:00
q-posev	bb18a9c826	minor cleaning	2021-08-05 17:48:53 +03:00
q-posev	12280e4219	more general MANIFEST.in	2021-08-05 17:48:23 +03:00
q-posev	2854d617d4	make python directory and adapt build process	2021-08-05 12:55:18 +03:00
q-posev	9a28b8d4bc	Revert "create python directory and add TODO objectives" ... This reverts commit 6ce91a6669.	2021-08-04 12:07:27 +03:00
q-posev	6ce91a6669	create python directory and add TODO objectives	2021-08-04 10:18:36 +03:00