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mirror of https://github.com/TREX-CoE/trexio.git synced 2024-10-30 02:38:28 +01:00
Commit Graph

1140 Commits

Author SHA1 Message Date
da19ae17de Fixing CI 2022-12-01 18:11:02 +01:00
bb2f3d3938 Fix CI 2022-12-01 17:53:45 +01:00
22af8fd905 Fix CI 2022-12-01 17:38:14 +01:00
98bb2d6b4f Added Integrals and renamed functions 2022-12-01 17:27:36 +01:00
71604e1d16 Added Cholesky-decomposed 2RDM 2022-11-30 17:18:36 +01:00
9348c1876b Typo 2022-11-18 11:03:18 +01:00
3b8a0d64e3 Added r_power for Slater integrals 2022-10-29 17:21:55 +02:00
5b5c31437f White spaces 2022-10-29 16:24:34 +02:00
813577e4a6
Update ChangeLog 2022-10-07 14:57:28 +02:00
f4c51e8c1f
Switch from get/set_state to new read/write_state_id 2022-10-07 14:54:37 +02:00
Evgeny Posenitskiy
d4ffa5f1f7
Merge pull request #103 from TREX-CoE/fix-32bit-archs
Fix Fortran interface on 32-bit archs
2022-10-07 11:46:00 +02:00
01af80315d
Fix Fortran interface on 32-bit archs 2022-10-07 11:37:11 +02:00
Evgeny Posenitskiy
65269c6e69
Merge pull request #101 from TREX-CoE/float-buffered
Float buffered, stateless formatting and flexible sparse compression
2022-10-06 15:34:45 +02:00
e84ff0ee3c
Revert "Try ppc64 emulator"
This reverts commit 66c13f1070.
2022-10-04 17:28:43 +02:00
Evgeny Posenitskiy
66c13f1070
Try ppc64 emulator 2022-10-04 17:13:26 +02:00
cb7956ef83
Rename datatype buffer -> buffered 2022-10-04 15:56:19 +02:00
7b95a0195a
Add current_label and file_name attributed to state group 2022-10-04 15:50:33 +02:00
62a2b2bb74
Fix pre_close test 2022-10-04 15:42:23 +02:00
9cbc162b47 Safer output cleaning for TREXIO_TEXT unit tests 2022-09-30 12:22:24 +02:00
bdf770d617 Fix Python tests and static checker warnings 2022-09-28 12:48:18 +02:00
b36b63347f Refactor to allow arbitrary dimensions of sparse datasets 2022-09-28 12:17:54 +02:00
99d0ef70bd Remove excited state switch for I/O and add state_id 2022-09-28 10:22:56 +02:00
6ba8c5ddc3 Buffered floats v1: determinant tests pass 2022-09-27 19:56:09 +02:00
Evgeny Posenitskiy
34629c7d97
Update Debian files (#100)
* Change debian files to avoid conflicts when packaging
2022-09-27 13:54:54 +02:00
5b5730ed81 Do not rely on the .git folder for TREXIO_DEVEL setup
This poses issues when packaging for Guix and Debian
2022-09-26 17:06:04 +02:00
d060acdd8e Add grid group 2022-09-20 14:40:31 +02:00
0e961123d4 Update ChangeLog 2022-09-13 11:30:13 +02:00
7fc4465d33 Add functions to force flushing of data buffers 2022-09-13 11:29:59 +02:00
bbb9bcb085 Fix Makefile after introduction of HAVE_FORTRAN 2022-09-10 21:16:43 +02:00
cb073ddac4
Merge pull request #97 from TREX-CoE/csf
Added CSF group
2022-09-06 17:29:37 +02:00
41c8d1ad27 Merge branch 'master' into csf 2022-09-06 17:27:50 +02:00
560f1880ee Fixed 'warning: The macro AC_HAVE_LIBRARY is obsolete.' 2022-09-06 17:25:57 +02:00
cd48a74fd7 Fixed 'warning: cannot check for file existence when cross compiling' 2022-09-06 17:19:38 +02:00
1fde6f9aa1 Optionally disable the Fortran tests in the user mode 2022-09-06 11:52:36 +02:00
c0879ad974 Add Guix manifest to the distribution 2022-07-28 14:14:42 +02:00
46385517e1 Add instructions for Spack users 2022-07-28 13:48:56 +02:00
659110aa38 Minor fix to indicate that trexio is a custom module 2022-07-28 13:48:39 +02:00
83a5308086 Adapt the description [Guix] 2022-07-26 16:46:18 +02:00
351c2bcffa Update manifest to link against any HDF5 2022-07-26 15:54:33 +02:00
91defb120f Add instructions for Guix users 2022-07-26 14:05:55 +02:00
25517f3f77 Update the Guix manifest file for trexio package 2022-07-26 14:05:30 +02:00
Evgeny Posenitskiy
43bb57de59
Fix line truncation 2022-07-12 19:35:15 +02:00
2ed5251004 Update ChangeLog 2022-07-12 17:59:45 +02:00
755e94afab Add tests for to_bitfield_list conversion 2022-07-12 17:21:53 +02:00
af828ea6cd Implement trexio_to_bitfield_list functions in all APIs 2022-07-12 17:21:08 +02:00
e8dffaac15 Manually append -fPIC flag
This solves issues with some compilers, e.g. Intel ones, which fail to resolve some linking symbols when configured in a simple manner (./configure CC=icc FC=ifort)
2022-07-12 17:07:38 +02:00
8428a0ab0f Fix compiler warning during strncpy
The size of 32 correspond to previously allocated block of memory and SHOULD be adapted accordingly
2022-07-11 16:36:58 +02:00
b656b13cc6 More portable directory macros 2022-07-11 16:28:46 +02:00
7b408aed2e Enforce C99 standard during pytrexio compilation 2022-07-11 15:32:57 +02:00
6d0293a379 Disable the malloc check to improve cross-compilation
For example, compiling with gcc compiler with -fsanitize=address flag with use a different library for malloc-ing. This will fail if Autoconf add some symbols due to the use of AC_FUNC_MALLOC
2022-07-08 18:12:50 +02:00