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
