|
|
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 |
|
|
|
f9908b21a0
|
Update ChangeLog
|
2022-03-07 14:18:29 +01:00 |
|
|
|
3a64c62c5f
|
Merge branch 'master' of github.com:TREX-CoE/trexio
|
2022-03-07 14:15:52 +01:00 |
|
|
|
0e75cb42b5
|
Add support for Python with statement
(see PEP 343 for more details)
|
2022-03-07 14:12:31 +01:00 |
|
|
|
7a2a60f347
|
Use trexio int types in Fortran tests
|
2022-03-07 12:48:13 +01:00 |
|
|
|
dfad23d362
|
Merge pull request #86 from TREX-CoE/pseudo
Pseudo
|
2022-03-02 22:54:46 +01:00 |
|
|
|
eaeeee5e13
|
Update ECP in MO basis also.
|
2022-02-23 18:51:57 +01:00 |
|
|
|
f0fca363b4
|
Updated changelog
|
2022-02-23 18:42:42 +01:00 |
|
|
|
b1d6744c5b
|
Merge branch 'master' into pseudo
|
2022-02-23 18:41:05 +01:00 |
|
