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Author	SHA1	Message	Date
q-posev	35cb07d11b	upgrade TREXIO major version before release	2021-09-30 17:26:58 +02:00
q-posev	6262fd6e9f	pin numpy versions to avoid RuntimeError when importing trexio	2021-09-30 17:23:43 +02:00
q-posev	68284161d3	downgrade numpy.i SWIG interface to numpy 1.17.3	2021-09-30 17:22:50 +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	2e2dac3982	modify rc_open only if it is not a NULL pointer	2021-09-24 12:23:59 +02:00
q-posev	0027e9cb74	try alternative submodules feature for GitHub CI	2021-09-24 12:09:40 +02:00
q-posev	d3763be829	clone git submodule to setup org-mode HTML themes for GitHub pages	2021-09-24 10:18:03 +02:00
q-posev	b5d513ae36	update the latest commit of trexio-tutorials submodule	2021-09-24 10:05:07 +02:00
q-posev	591a807f12	fix typo to properly setup readtheorg HTML theme	2021-09-24 09:59:26 +02:00
q-posev	f7565e8083	return org-html-themes submodule	2021-09-24 09:46:42 +02:00
q-posev	15b48a469b	remove org-html-themes for submodules	2021-09-23 15:45:11 +02:00
q-posev	8ef0c1963f	add unit tests in C for trexio_open errors	2021-09-22 16:43:18 +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	9457a826d2	return error code from trexio_open [C, Fortran]	2021-09-22 14:50:22 +02:00
Evgeny Posenitskiy	b7dc5fc49f	Merge pull request #59 from TREX-CoE/general-attributes ... General numerical attributes (float, int, dim types)	2021-09-22 13:33:43 +02:00
q-posev	7477a8a343	update tutorial in docs and enhance the format	2021-09-22 12:16:32 +02:00
q-posev	187b15ddd6	fix io_num tests	2021-09-22 11:41:29 +02:00
q-posev	14472cda48	better error handling in case of invalid dimensioning variable	2021-09-22 11:33:27 +02:00
q-posev	72c8d01f34	adapt consistency check of array dimensions for dim type	2021-09-22 11:23:17 +02:00
q-posev	0167a53d50	add dim type for dimensioning variables in the trex.json	2021-09-22 10:56:25 +02:00
q-posev	389d265f7f	fix cppcheck warnings regarding redundant size_dset_str checks	2021-09-21 16:08:04 +02:00
q-posev	d1a9af4185	remove blank spaces in front of pointers	2021-09-21 15:54:11 +02:00
q-posev	788f7e666d	read single numerical attributes based on _isSet bool flag	2021-09-21 15:41:12 +02:00
q-posev	d5405e700c	raise TREXIO_INVALID_ARG_2 also when writing zero as dimensioning variable	2021-09-21 14:35:29 +02:00
q-posev	6459543afd	better front end documentation for numerical attributes	2021-09-21 10:58:07 +02:00
q-posev	11a17c65d3	add attr_ prefix to the template file name for numerical attributes	2021-09-21 10:41:37 +02:00
q-posev	c22e9d2925	put back sanity check that dimensioning variables are positive	2021-09-20 17:00:05 +02:00
q-posev	ce0d98b984	add conversion of float-like attributes into an output tuple	2021-09-20 15:52:55 +02:00
q-posev	2497a80f90	adapt triggers in the generator_tools	2021-09-20 15:51:57 +02:00
q-posev	4b9827048f	adapt the templates in back ends	2021-09-20 15:51:36 +02:00
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