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mirror of https://github.com/TREX-CoE/trexio.git synced 2024-11-04 21:24:08 +01:00
Commit Graph

1177 Commits

Author SHA1 Message Date
q-posev
c1131347a8 Add get_int64_num function 2022-04-29 12:15:44 +02:00
5ca632af2d
Merge pull request #91 from TREX-CoE/add-determinants
Add I/O for determinants
2022-04-23 19:24:49 +02:00
41c1bde0df Ignore warnings about unused (generated) variables 2022-04-22 13:40:27 +02:00
30c940e592 Teach SWIG to process bitfield_t pointers 2022-04-22 13:39:28 +02:00
109f3ea41f Add tests for to_orbital_list_up_dn functions 2022-04-22 13:18:29 +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
7f16ade48f Add tests 2022-04-15 15:21:20 +02:00
c4ccd006ca Add I/O for coefficient_size 2022-04-15 15:20:47 +02:00
17ea14f648 Test I/O of coefficients for two states 2022-04-15 11:42:27 +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
Evgeny Posenitskiy
dc783bc1e0
Merge pull request #89 from TREX-CoE/walkers
Electron coordinates
2022-04-13 16:38:58 +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
f0189cb8da Add state group 2022-04-13 16:37:10 +02:00
cc447a4933 Fix CMake 2022-04-13 10:44:58 +02:00
q-posev
3bc8a449db Add Python test for determinants 2022-04-12 19:08:43 +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
f333c9a20f Fortran test determinants and minor changes 2022-04-12 16:36:04 +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
81c4283353 Add tests 2022-04-12 00:45:59 +02:00
q-posev
3a7707ed86 Patch the generator 2022-04-12 00:44:53 +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
q-posev
dab10cf466 Add determinant group 2022-04-06 18:25:56 +02:00
fe526ef8b9 python-install fails when SWIG is not installed 2022-03-31 14:19:41 +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
6e887528d7 Added qmc group 2022-03-31 11:46:15 +02:00
54884358e5 Update docs on the HDF5 dataset naming issue 2022-03-11 13:53:11 +01:00
823372aa89 Align Python API version with the upstream C 2022-03-07 14:39:06 +01:00
de9c8fad1f Run CI workflows on each GitHub release 2022-03-07 14:34:23 +01:00