1
0
mirror of https://github.com/TREX-CoE/trexio.git synced 2024-12-23 12:56:53 +01:00
Commit Graph

125 Commits

Author SHA1 Message Date
ffb87acc4a Refactored tests 2023-05-02 14:45:51 +02:00
5663487b8e Fixed 32bit case for indices 2023-05-02 10:22:53 +02:00
e17e2bece0 Check different mo_num for io_determinant_hdf5 2023-03-27 18:14:17 +02:00
00fde3b5ee Introduced phase change 2023-01-08 11:46:08 +01:00
f829036f0e
Merge pull request #107 from TREX-CoE/trexio_cp
Added trexio_cp
2023-01-04 14:08:24 +01:00
0df2161217 Updated Fortran test 2023-01-03 19:39:34 +01:00
52d45c1e51 Fixed dim and better restructuration 2023-01-03 19:28:00 +01:00
fefc01b46b Added trexio_cp 2023-01-03 18:29:21 +01:00
f4c51e8c1f
Switch from get/set_state to new read/write_state_id 2022-10-07 14:54:37 +02:00
01af80315d
Fix Fortran interface on 32-bit archs 2022-10-07 11:37:11 +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
99d0ef70bd Remove excited state switch for I/O and add state_id 2022-09-28 10:22:56 +02:00
7fc4465d33 Add functions to force flushing of data buffers 2022-09-13 11:29:59 +02:00
755e94afab Add tests for to_bitfield_list conversion 2022-07-12 17:21:53 +02:00
3ccbb4e718 Better Fortran tests for arrays of strings 2022-07-08 12:27:24 +02:00
a8c3619655
Add UHF possibility (#96) 2022-07-04 14:35:24 +02:00
405f19c4bc Adapt the tests 2022-07-04 11:23:47 +02:00
0bee7bb8d9 Moved popcount and trailz in private header 2022-05-29 11:24:51 +02:00
9186a9493f Adapt the tests to shifted MO indices 2022-05-23 16:02:45 +02:00
q-posev
9bbfc34ee5 Update unit tests to use get_int64_num 2022-04-29 12:17:38 +02:00
109f3ea41f Add tests for to_orbital_list_up_dn functions 2022-04-22 13:18:29 +02:00
7f16ade48f Add tests 2022-04-15 15:21:20 +02:00
17ea14f648 Test I/O of coefficients for two states 2022-04-15 11:42:27 +02:00
42ae31a4d1 Add coefficients to text back end and test 2022-04-14 16:35:32 +02:00
33838546c7 Merge branch 'master' into add-determinants 2022-04-13 16:56:31 +02:00
cc447a4933 Fix CMake 2022-04-13 10:44:58 +02:00
q-posev
f333c9a20f Fortran test determinants and minor changes 2022-04-12 16:36:04 +02:00
q-posev
722453688b Fix EOF detection for an arbitrary ranked dset 2022-04-12 11:48:21 +02:00
q-posev
4904de5674 Fix bug with broken data offset upon writing 2022-04-12 11:47:07 +02:00
q-posev
81c4283353 Add tests 2022-04-12 00:45:59 +02:00
15c8e10184 Added test 2022-03-31 13:53:57 +02:00
7a2a60f347 Use trexio int types in Fortran tests 2022-03-07 12:48:13 +01:00
246847b8d5 Merge branch 'master' into add-auto-backend 2022-01-25 16:24:34 +01:00
d9309f5ab2 modify some tests to use TREXIO_AUTO back end 2022-01-25 15:00:55 +01:00
8947f6caa7 Merge branch 'master' into add-unsafe-open-mode 2022-01-24 18:25:52 +01:00
82e7cd058b add overwriting functionality for unsafe mode [HDF5] 2022-01-24 16:15:31 +01:00
f68a59417e add overwriting functionality for unsafe mode [TEXT] 2022-01-24 16:13:27 +01:00
7ba6924a8a add unit tests for delete_group functionality 2022-01-24 10:12:44 +01:00
4afd9cf2c1 Merge branch 'master' into add-inquire-functionality 2022-01-20 14:32:50 +01:00
5e82e0fc57 add tests for trexio_info 2022-01-20 14:22:32 +01:00
78c632f93f
Merge pull request #74 from TREX-CoE/build_fixes
Build fixes
2022-01-19 19:33:23 +01:00
e9db0c66d4 add tests 2022-01-19 14:08:38 +01:00
Pablo Lopez Rios
12a7454c0c Fix cmake compilation.
This includes:
* Declare generated source files in include/ as GENERATED in
  TREXIO_DEVEL mode.
* Generate include/config.h with version components from project
  delcaration, and for good measure have src/templates_front/build.sh
  set version components to 0 if not present.
2022-01-18 14:04:00 +00:00
fafb155228 return the number of read elements if read_sparse reached EOF 2021-12-16 11:05:57 +01:00
ba758e991f improve tests 2021-12-14 17:46:04 +01:00
b90abcc307 fix memory leak in the Fortran test 2021-12-13 09:59:27 +01:00
9f5ee463e1 only shift indices that have been read to the buffer (EOF case) 2021-12-10 14:02:05 +01:00
7afb53be49 implement shift of sparse indices to be one-based in Fortran 2021-12-10 11:34:37 +01:00
2731b5dd6b add tests for I/O of floating point attributes 2021-12-09 16:23:22 +01:00