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mirror of https://github.com/TREX-CoE/trexio.git synced 2024-12-23 04:43:57 +01:00
Commit Graph

501 Commits

Author SHA1 Message Date
9355609ced Rewrote HDF5 detection 2023-01-13 15:47:23 +01:00
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