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42ae31a4d1
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Add coefficients to text back end and test
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2022-04-14 16:35:32 +02:00 |
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2f6366412f
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Add coefficients to front end
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2022-04-14 16:32:35 +02:00 |
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aa14f9e477
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Fix pre_close + handle inconsistent electron_num
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2022-04-14 16:07:48 +02:00 |
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52512b7985
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Fix backwards compativility of the HDF5 back end
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2022-04-14 15:06:57 +02:00 |
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3d9f1c85c4
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Fix compiler warnings introduced after merging walkers branch
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2022-04-13 17:04:49 +02:00 |
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33838546c7
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Merge branch 'master' into add-determinants
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2022-04-13 16:56:31 +02:00 |
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Evgeny Posenitskiy
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dc783bc1e0
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Merge pull request #89 from TREX-CoE/walkers
Electron coordinates
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2022-04-13 16:38:58 +02:00 |
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d234694f33
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Add state attrbitute and corresponding functions
+ remove useless try/except statements in the Python API
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2022-04-13 16:38:29 +02:00 |
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f0189cb8da
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Add state group
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2022-04-13 16:37:10 +02:00 |
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cc447a4933
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Fix CMake
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2022-04-13 10:44:58 +02:00 |
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q-posev
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3bc8a449db
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Add Python test for determinants
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2022-04-12 19:08:43 +02:00 |
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q-posev
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15407b34f6
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Add Python interface
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2022-04-12 19:07:06 +02:00 |
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q-posev
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e3238f792a
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Fix compiler warning
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2022-04-12 16:36:35 +02:00 |
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q-posev
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f333c9a20f
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Fortran test determinants and minor changes
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2022-04-12 16:36:04 +02:00 |
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q-posev
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c4177465bc
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Add safe and Fortran APIs for determinants
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2022-04-12 16:34:42 +02:00 |
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q-posev
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1dc0f0f089
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Manually add source code for determinants
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2022-04-12 11:49:02 +02:00 |
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q-posev
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722453688b
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Fix EOF detection for an arbitrary ranked dset
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2022-04-12 11:48:21 +02:00 |
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q-posev
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4904de5674
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Fix bug with broken data offset upon writing
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2022-04-12 11:47:07 +02:00 |
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q-posev
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81c4283353
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Add tests
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2022-04-12 00:45:59 +02:00 |
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q-posev
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3a7707ed86
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Patch the generator
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2022-04-12 00:44:53 +02:00 |
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q-posev
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738d8de5ca
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TEXT back end working
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2022-04-12 00:41:57 +02:00 |
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ac41cd6080
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Implement HDF5 functions for determinant_list I/O
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2022-04-11 16:33:01 +02:00 |
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a3f70336d7
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Add calls to HDF5 back end; overwrite determinant_num
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2022-04-11 16:32:23 +02:00 |
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7d640b06dd
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Reformat
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2022-04-11 16:31:45 +02:00 |
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aa47ae4c2e
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Working text back end [to test]
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2022-04-11 13:13:56 +02:00 |
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q-posev
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a2fee3164b
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[WIP] text back end
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2022-04-11 09:26:54 +02:00 |
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q-posev
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e5d6104a63
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[WIP] determinants
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2022-04-06 18:26:57 +02:00 |
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q-posev
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dab10cf466
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Add determinant group
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2022-04-06 18:25:56 +02:00 |
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fe526ef8b9
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python-install fails when SWIG is not installed
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2022-03-31 14:19:41 +02:00 |
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e43dde90d9
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If nelec != nup+ndn, rewrite nelec
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2022-03-31 13:55:50 +02:00 |
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15c8e10184
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Added test
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2022-03-31 13:53:57 +02:00 |
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8262b97104
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Merge branch 'walkers' of github.com:TREX-CoE/trexio into walkers
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2022-03-31 13:34:41 +02:00 |
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6e887528d7
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Added qmc group
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2022-03-31 11:46:15 +02:00 |
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54884358e5
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Update docs on the HDF5 dataset naming issue
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2022-03-11 13:53:11 +01:00 |
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823372aa89
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Align Python API version with the upstream C
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2022-03-07 14:39:06 +01:00 |
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de9c8fad1f
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Run CI workflows on each GitHub release
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2022-03-07 14:34:23 +01:00 |
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f9908b21a0
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Update ChangeLog
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2022-03-07 14:18:29 +01:00 |
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3a64c62c5f
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Merge branch 'master' of github.com:TREX-CoE/trexio
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2022-03-07 14:15:52 +01:00 |
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0e75cb42b5
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Add support for Python with statement
(see PEP 343 for more details)
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2022-03-07 14:12:31 +01:00 |
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7a2a60f347
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Use trexio int types in Fortran tests
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2022-03-07 12:48:13 +01:00 |
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dfad23d362
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Merge pull request #86 from TREX-CoE/pseudo
Pseudo
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2022-03-02 22:54:46 +01:00 |
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eaeeee5e13
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Update ECP in MO basis also.
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2022-02-23 18:51:57 +01:00 |
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f0fca363b4
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Updated changelog
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2022-02-23 18:42:42 +01:00 |
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b1d6744c5b
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Merge branch 'master' into pseudo
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2022-02-23 18:41:05 +01:00 |
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73d24e6def
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Merged pseudo
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2022-02-23 18:40:55 +01:00 |
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2da232d6d2
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Revert "Merged pseudopotential integrals"
This reverts commit 5834244b30.
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2022-02-23 18:27:10 +01:00 |
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5834244b30
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Merged pseudopotential integrals
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2022-02-23 16:11:06 +01:00 |
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707a07b04a
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Merge pull request #84 from TREX-CoE/debian-packaging
Debian packaging
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2022-02-17 15:51:51 +01:00 |
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28f2788ffe
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Use PACKAGE_VERSION substitution variable
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2022-02-17 11:59:20 +01:00 |
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df34fad0cf
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Update README
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2022-02-16 18:16:19 +01:00 |
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