Evgeny Posenitskiy
4e8909d9cd
Add extern C pre-processing macro for C++
2023-01-11 19:03:57 +01:00
00fde3b5ee
Introduced phase change
2023-01-08 11:46:08 +01:00
69841981f1
Fix python build
2023-01-06 20:07:42 +01:00
352ed6fb53
Simplified trexio_cp
2023-01-05 10:30:10 +01:00
69aa17862c
configure tries cp -r -n
2023-01-05 10:28:07 +01:00
2e7756e822
Fix fortran
2023-01-04 13:46:16 +01:00
72c100476f
Fix fortran test
2023-01-04 13:38:17 +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
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
7fc4465d33
Add functions to force flushing of data buffers
2022-09-13 11:29:59 +02:00
Evgeny Posenitskiy
43bb57de59
Fix line truncation
2022-07-12 19:35:15 +02:00
af828ea6cd
Implement trexio_to_bitfield_list functions in all APIs
2022-07-12 17:21:08 +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
3cd7cac8f1
Fix potential buffer overflows in text back end
2022-07-08 12:26:23 +02:00
0bbe16efce
Adapt the TEXT back end builder script
2022-07-04 11:23:04 +02:00
4ed3e0c6d0
Implement trexio_has_group templates
2022-07-04 11:22:31 +02:00
q-posev
005f9500d8
Raise an error for unsafe dim arguments
2022-06-01 16:38:43 +02:00
0bee7bb8d9
Moved popcount and trailz in private header
2022-05-29 11:24:51 +02:00
1034f3818e
Shift indices of MOs to be 0-based in C and 1-based in Fortran
2022-05-23 16:00:21 +02:00
760d85612a
Fix a bug in the to_orbital_list [Python]
2022-05-19 17:16:20 +02:00
bc89fdebb0
Move the polymorphism description
2022-05-18 14:56:46 +02:00
c6b628e583
Refactoring by adding a custom garbage collector
2022-05-18 14:55:42 +02:00
6edb5a39d7
On some platforms, malloc(0) generates an error. Changed macro to CALLOC(N+1).
2022-05-06 11:08:09 +02:00
q-posev
dab4310efa
Replace error stop with stop for portability
2022-04-29 15:15:53 +02:00
q-posev
0ec37e59b5
Exclude write_determinant_num funcs from the public API
2022-04-29 14:59:25 +02:00
q-posev
c1131347a8
Add get_int64_num function
2022-04-29 12:15:44 +02:00
30c940e592
Teach SWIG to process bitfield_t pointers
2022-04-22 13:39:28 +02:00
32cb2255c4
Helper functions to convert bit-wise determinants into lists of orbitals
2022-04-22 13:15:32 +02:00
114cbf3081
Fix the back_end value if TREXIO_AUTO is used
2022-04-15 19:17:29 +02:00
8ac21bc11d
Fix backwards incompatibility of the HDF5 back end
2022-04-15 19:09:57 +02:00
d39fe711db
Check consistency of the determinants in pre_close + add version numbers
2022-04-15 18:47:32 +02:00
d07cc9793c
Merge branch 'master' into add-determinants
2022-04-15 15:32:45 +02:00
c4ccd006ca
Add I/O for coefficient_size
2022-04-15 15:20:47 +02:00
d80fb125b9
Add coefficients I/O to HDF5
2022-04-15 11:41:34 +02:00
42ae31a4d1
Add coefficients to text back end and test
2022-04-14 16:35:32 +02:00
2f6366412f
Add coefficients to front end
2022-04-14 16:32:35 +02:00
aa14f9e477
Fix pre_close + handle inconsistent electron_num
2022-04-14 16:07:48 +02:00
52512b7985
Fix backwards compativility of the HDF5 back end
2022-04-14 15:06:57 +02:00
3d9f1c85c4
Fix compiler warnings introduced after merging walkers branch
2022-04-13 17:04:49 +02:00
33838546c7
Merge branch 'master' into add-determinants
2022-04-13 16:56:31 +02:00
d234694f33
Add state attrbitute and corresponding functions
...
+ remove useless try/except statements in the Python API
2022-04-13 16:38:29 +02:00
cc447a4933
Fix CMake
2022-04-13 10:44:58 +02:00
q-posev
15407b34f6
Add Python interface
2022-04-12 19:07:06 +02:00
q-posev
e3238f792a
Fix compiler warning
2022-04-12 16:36:35 +02:00
q-posev
c4177465bc
Add safe and Fortran APIs for determinants
2022-04-12 16:34:42 +02:00
q-posev
1dc0f0f089
Manually add source code for determinants
2022-04-12 11:49:02 +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
738d8de5ca
TEXT back end working
2022-04-12 00:41:57 +02:00
ac41cd6080
Implement HDF5 functions for determinant_list I/O
2022-04-11 16:33:01 +02:00
a3f70336d7
Add calls to HDF5 back end; overwrite determinant_num
2022-04-11 16:32:23 +02:00
7d640b06dd
Reformat
2022-04-11 16:31:45 +02:00
aa47ae4c2e
Working text back end [to test]
2022-04-11 13:13:56 +02:00
q-posev
a2fee3164b
[WIP] text back end
2022-04-11 09:26:54 +02:00
q-posev
e5d6104a63
[WIP] determinants
2022-04-06 18:26:57 +02:00
e43dde90d9
If nelec != nup+ndn, rewrite nelec
2022-03-31 13:55:50 +02:00
15c8e10184
Added test
2022-03-31 13:53:57 +02:00
8262b97104
Merge branch 'walkers' of github.com:TREX-CoE/trexio into walkers
2022-03-31 13:34:41 +02:00
0e75cb42b5
Add support for Python with statement
...
(see PEP 343 for more details)
2022-03-07 14:12:31 +01:00
68d34a0ace
use built-in trexio_text_free_group function for garbage collection
2022-02-14 10:44:04 +01:00
5eb697abcc
[WIP] refactor read_group set of functions to read data in arbitrary order
...
This fix is required to fix backwards compatibility issue of TEXT back end. In the meantime, the custom garbage collector from generator_tools which was deallocating previously allocated memory (datasets and strings) is no longer valid here since the order of allocation can be atrbitrary. This requires a new custom garbage collector, maybe as a separate functions in TEXT back end
2022-02-07 15:57:38 +01:00
999dd2065a
update documentation of the trexio_open function
2022-02-04 11:21:56 +01:00
246847b8d5
Merge branch 'master' into add-auto-backend
2022-01-25 16:24:34 +01:00
a65b22eebb
add TREXIO_AUTO back end for READONLY (r) mode
2022-01-25 14:59:51 +01:00
4e5bb5472a
remove merge leftovers
2022-01-25 13:17:49 +01:00
dcdac7dbf9
add metadata_unsafe attribute to trex.json; write it upon first unsafe trexio_open
2022-01-25 11:13:32 +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
179e0c8dfc
document the HDF5 issue with releasing the free space
...
suggest using h5repack after each deletion to get the file size right
2022-01-24 11:52:25 +01:00
6fe5a1eaa7
[WIP] add delete_group functions and unsafe trexio_open mode
2022-01-24 10:10:16 +01:00
Evgeny Posenitskiy
f3d17da7b8
Merge branch 'master' into add-inquire-functionality
2022-01-21 12:33:32 +01:00
734f813544
remove C-kind integer types for TREXIO_VERSION-s in Fortran
2022-01-21 12:28:15 +01:00
3e65a74676
better documentation for trexio_inquire function
2022-01-21 10:07:36 +01:00
2a9cfb3fa4
[CMake] add minor support for pthreads and stdint
2022-01-20 17:32:01 +01:00
4afd9cf2c1
Merge branch 'master' into add-inquire-functionality
2022-01-20 14:32:50 +01:00
23c1601442
add trexio_info function
2022-01-20 14:21:54 +01:00
8817a86cf6
Minor fixes
2022-01-20 11:13:28 +01:00
7cb1ca8d68
add missing checks for NULL pointers
2022-01-20 10:54:22 +01:00
73a8ef1925
Renamed backend -> back_end for consistency + Better type names, using types in functions.
2022-01-20 09:58:27 +01:00
0651ef66b6
Removed erroneous c_double
2022-01-19 22:03:25 +01:00
81c41c1ffc
Merge branch 'master' into iso_fortran_env
2022-01-19 19:45:58 +01:00
78c632f93f
Merge pull request #74 from TREX-CoE/build_fixes
...
Build fixes
2022-01-19 19:33:23 +01:00
e3d1026a41
iso_c_binding
2022-01-19 19:16:03 +01:00
16e9a815d2
Using iso_c_binding types in trexio_f.f90
2022-01-19 19:13:52 +01:00
550c5c3954
implement trexio_inquire function in front and back ends
2022-01-19 14:06:10 +01:00
Pablo Lopez Rios
57973eaca0
templator_front.org: undo two unnecessary changes
2022-01-19 10:38:01 +00:00
Pablo Lopez Rios
9e5d81b292
Use c_int64_t and c_int32_t as requested by Evgeny Posenitskiy.
2022-01-19 10:23:11 +00:00
Pablo Lopez Rios
36a05c184d
Use cmake's configure_file() as suggested by Evgeny Posenitskiy.
2022-01-19 10:14:31 +00:00
Pablo Lopez Rios
0e9b9f1900
trexio_f: fix complaints from gfortran 11, including data type issues
...
This includes:
* Define kind of arguments of bind(C) procedures using the relevant C
types provided by iso_c_binding.
* Replaced "call exit(1)" with "error stop 1".
* Fixed a couple of implicit type conversions between 4-/8-byte
integers.
The first two fix compilation of the Fortran module with -std=f2008.
2022-01-18 16:58:07 +00:00
Pablo Lopez Rios
f89e542f26
gitignore editor swap/backup files, suggested build directory, build byproducts
2022-01-18 14:14:27 +00:00
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
acff2de611
safer struct
2022-01-07 11:58:24 +01:00
64081e46ad
cppcheck fixes
2022-01-07 11:50:55 +01:00
