25 Commits

Author	SHA1	Message	Date
joguenzl	7ed53ab71c	Merge branch 'TREX-CoE:master' into master	2023-05-08 10:42:38 +02:00
Anthony Scemama	8eb1ac75d8	[wheel build] Fix single-precision in float scalars 2nd try	2023-05-05 13:37:44 +02:00
Anthony Scemama	c23bc20e4e	Fixes #116	2023-05-05 13:20:58 +02:00
joguenzl	fb97b44a5f	Initial support for numerical atom-centered orbitals	2023-03-31 13:01:51 +02:00
q-posev	af828ea6cd	Implement trexio_to_bitfield_list functions in all APIs	2022-07-12 17:21:08 +02:00
q-posev	30c940e592	Teach SWIG to process bitfield_t pointers	2022-04-22 13:39:28 +02:00
q-posev	32cb2255c4	Helper functions to convert bit-wise determinants into lists of orbitals	2022-04-22 13:15:32 +02:00
q-posev	c18a330eab	[WIP] working read/write of sparse data in the low-level (SWIG) Python API ... TODO: top-level Python API with error handling and truncation of output arrays when EOF is encountered (low-level API fills the remaining elements with garbase)	2021-12-24 11:49:54 +01:00
q-posev	72897e4b5d	[WIP] read/write of sparse data in Python	2021-12-23 18:27:24 +01:00
q-posev	67b00efa9c	handle return error of trexio_open in the Python API	2021-09-22 16:40:55 +02:00
q-posev	d1a9af4185	remove blank spaces in front of pointers	2021-09-21 15:54:11 +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	f251f0afba	remove unnecessary comments in the SWIG interface	2021-09-14 17:30:05 +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	1dcd32ef7d	add SWIG typemaps for safe API calls in single and double precision	2021-08-25 13:31:17 +03:00
q-posev	721352cb89	add missing support for reading single string attributes	2021-08-11 16:01:36 +03:00
q-posev	ec7a39f6c2	strict int types for DIM1 and arrays	2021-08-06 16:24:11 +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	1388ddef80	fix warnings produced during compilation of the Python extension module	2021-08-06 12:06:42 +03:00
q-posev	e0162d4570	return double datasets as numpy arrays using numpy.i and safe API	2021-07-28 15:59:29 +02:00
q-posev	1f98604d58	add pattern matching for arrays of strings + comments	2021-07-26 18:49:26 +02:00
q-posev	836603fd32	do no wrap-up the code from back ends and private header	2021-07-20 14:22:54 +02:00
q-posev	678f90f86a	add a note on alternative way to re-define ill-defined constants	2021-07-20 12:31:21 +02:00
q-posev	e06e0b3745	commented brute force patch for re-defining constants in the target language	2021-07-20 10:42:25 +02:00
q-posev	79d374bdff	[WIP] Python interface generated by SWIG	2021-07-19 17:58:50 +02:00