00fde3b5ee
Introduced phase change
2023-01-08 11:46:08 +01:00
f829036f0e
Merge pull request #107 from TREX-CoE/trexio_cp
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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
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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.
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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
e00f3b106e
working HDF5 I/O for sparse indices
2021-12-09 16:13:28 +01:00
e774cb6852
add read_size function to HDF5 back end
2021-12-09 14:10:51 +01:00
ddcfff0f83
add the unit test for HDF5 back end
2021-12-08 17:24:16 +01:00
