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Author	SHA1	Message	Date
q-posev	261e7c8b84	modify front end for more general numerical attributes	2021-09-20 13:16:44 +02:00
Evgeny Posenitskiy	418aa304cd	Merge pull request #57 from TREX-CoE/swig-python ... Add tools and README for manylinux wheels	2021-09-16 16:45:30 +02:00
q-posev	04c4b8806c	Merge branch 'master' into swig-python	2021-09-16 16:41:46 +02:00
q-posev	79f233e00d	completed README	2021-09-16 16:40:29 +02:00
q-posev	66cf305a40	add Docker files and bash scripts to build HDF5 1.12 in manylinux containers	2021-09-16 15:31:11 +02:00
Anthony Scemama	d00fb62f83	Fixed equation	2021-09-15 15:05:51 +02:00
Anthony Scemama	212daf43be	Fixed table	2021-09-15 15:04:55 +02:00
Anthony Scemama	55595f43cd	Fixed equation	2021-09-15 15:03:20 +02:00
Anthony Scemama	6e2f5d2901	Updated ECP documentation	2021-09-15 14:58:02 +02:00
q-posev	11dadaab36	add tutorial HTML page to the main documentation	2021-09-15 13:43:57 +02:00
q-posev	f251f0afba	remove unnecessary comments in the SWIG interface	2021-09-14 17:30:05 +02:00
q-posev	ab14156c91	rename the build_manylinux script	2021-09-14 17:28:58 +02:00
q-posev	816fe72949	more flexible build_manylinux_wheels bash script	2021-09-14 17:28:05 +02:00
Anthony Scemama	55c2c052b0	Merge pull request #56 from TREX-CoE/swig-python ... TREXIO Python API	2021-09-14 11:39:17 +02:00
q-posev	264faf9c74	adapt MANIFEST.in to the structure of examples directory	2021-09-14 10:51:36 +02:00
q-posev	39b127270f	add workflow to check Python API on Ubuntu	2021-09-14 10:17:20 +02:00
q-posev	e9c376c83b	add trexio-tutorials repo as git submodule	2021-09-14 10:08:25 +02:00
q-posev	686c3fb773	Merge branch 'master' into swig-python	2021-09-14 09:50:40 +02:00
q-posev	8917cb747b	better README	2021-09-14 09:48:55 +02:00
Anthony Scemama	a880b0b354	Added tutorial_benzene.md	2021-09-13 18:09:06 +02:00
q-posev	71f4006987	better README + Binder badge	2021-09-13 17:21:34 +02:00
q-posev	7c0b7a36ba	update Tutorial section and add Binder badge	2021-09-13 17:20:51 +02:00
q-posev	bff44a8f64	add gitignore	2021-09-13 14:54:25 +02:00
q-posev	3b0c1a637d	more flexible build_manylinux_ bash script	2021-09-13 14:54:00 +02:00
q-posev	d04106f72d	max_str_len should be int32_t to properly check for negative values	2021-09-13 13:35:45 +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	d060808467	do not reveal paths to trexio (security concerns)	2021-09-12 13:36:24 +02:00
q-posev	12dd1fd8dc	apply some suggestions from cppcheck	2021-09-12 13:25:03 +02:00
q-posev	97f1d3b723	better documentation	2021-09-12 12:27:08 +02:00
q-posev	b1f1aee7ab	Merge branch 'master' into swig-python	2021-09-10 14:04:15 +02:00
q-posev	ab3f56c023	remove jupyter from requirements.txt	2021-09-10 14:02:10 +02:00
q-posev	93c13e7824	Merge branch 'swig-python' of github.com:TREX-CoE/trexio into swig-python	2021-09-10 13:54:30 +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	40d5fc31fc	check that the data object exists before reading it from the file	2021-09-10 09:38:26 +02:00
q-posev	c63d420c7f	WIP: Docker containers and bash scripts to produce manylinux wheels for different platforms	2021-09-09 17:35:24 +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	b9bbf178c5	add make python-sdist rule	2021-09-09 15:06:16 +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	67e59f156c	explicitly provide __version__ attribute of the trexio module	2021-09-08 19:28:18 +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