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
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Electron coordinates
2022-04-13 16:38:58 +02:00
d234694f33
Add state attrbitute and corresponding functions
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+ 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
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(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
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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
73d24e6def
Merged pseudo
2022-02-23 18:40:55 +01:00
2da232d6d2
Revert "Merged pseudopotential integrals"
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This reverts commit 5834244b30
2022-02-23 18:27:10 +01:00
5834244b30
Merged pseudopotential integrals
2022-02-23 16:11:06 +01:00
707a07b04a
Merge pull request #84 from TREX-CoE/debian-packaging
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Debian packaging
2022-02-17 15:51:51 +01:00
28f2788ffe
Use PACKAGE_VERSION substitution variable
2022-02-17 11:59:20 +01:00
df34fad0cf
Update README
2022-02-16 18:16:19 +01:00
f5b2e98018
Add debuild_from_dist rule
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This can produce debian packages when executed within the source code distribution, namely within the directory extracted from the `make dist`-produced tarball
2022-02-16 18:02:45 +01:00
bc5abdf16f
Update .gitignore
2022-02-16 18:00:18 +01:00
dda764ded0
add missing rules file
2022-02-16 18:00:00 +01:00
