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garbage collector from generator_tools which was deallocating previously allocated memory (datasets and strings) is no longer valid here since the order of allocation can be atrbitrary.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
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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
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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
