joguenzl
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b7d9f32bfb
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Change NAO 'kinetic energy' fields to 'Laplacian'
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2023-05-16 14:13:45 +02:00 |
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joguenzl
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fb97b44a5f
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Initial support for numerical atom-centered orbitals
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2023-03-31 13:01:51 +02:00 |
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1adaec0da0
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Update pseudo documentation
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2023-03-28 10:40:49 +02:00 |
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bd7374ebe3
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Merge pull request #113 from TREX-CoE/preprocessor
made unique_rank a preprocessor variable
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2023-03-26 13:55:52 +02:00 |
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5ad8ae8210
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Merge pull request #114 from TREX-CoE/cleaning_bitfields
Reducing scope of variables
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2023-03-26 13:55:35 +02:00 |
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6c279bae6f
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Reducing scope of variables
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2023-03-24 09:59:44 +01:00 |
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db655ce71c
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made unique_rank a preprocessor variable
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2023-03-24 09:49:02 +01:00 |
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7955bc1d8e
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Fixed compilation with IBM compiler
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2023-03-06 16:44:16 +01:00 |
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2465293581
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Fixed documentation
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2023-02-28 09:44:09 +01:00 |
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d63bc67892
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Fixed RDMs in documentation
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2023-02-27 15:47:52 +01:00 |
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d37f4d6610
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Improved documentation
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2023-02-17 17:41:36 +01:00 |
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e321abc6f4
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Additional example
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2023-02-17 15:48:20 +01:00 |
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87035ba5c8
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Removed RDM down-up which was redundant with up-down
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2023-02-14 15:27:25 +01:00 |
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fb711e1bed
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Fixed #111
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2023-01-20 10:31:56 +02:00 |
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986f5d8bf8
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Merge pull request #110 from TREX-CoE/no_hl
Removed dependency on hdf5_hl library
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2023-01-19 01:31:34 +01:00 |
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19d167f3ce
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Merge branch 'no_hl' of github.com:TREX-CoE/trexio into no_hl
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2023-01-19 01:25:19 +01:00 |
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37fd013f6c
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Improve HDF5 detection
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2023-01-19 01:21:49 +01:00 |
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2067ff23ac
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Improve HDF5 detection
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2023-01-19 00:39:26 +01:00 |
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Evgeny Posenitskiy
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c320ed0b88
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Update README
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2023-01-19 00:15:49 +01:00 |
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fc7ddaddc0
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Fixing HDF5 detection
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2023-01-19 00:14:01 +01:00 |
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22c438dbc5
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ChangeLog
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2023-01-18 23:54:54 +01:00 |
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0bda2330c7
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Fix confgure.ac
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2023-01-16 19:29:06 +01:00 |
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5742221eb2
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If header is not found, try pkgconfig
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2023-01-16 19:26:52 +01:00 |
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aa4e9ca7d3
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Fixed pkg-config
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2023-01-16 19:18:58 +01:00 |
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a385fa7010
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Cleaned also python
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2023-01-16 14:58:35 +01:00 |
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8da5c2215b
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Removed dependency on hdf5_hl
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2023-01-16 14:54:17 +01:00 |
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5dff6491aa
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Removed H5LTfind_dataset
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2023-01-14 11:54:42 +01:00 |
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3f0a3d62ad
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Revert "Update README"
This reverts commit c8e37863c7.
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2023-01-13 15:54:28 +01:00 |
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67e6054898
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Merge branch 'master' of github.com:TREX-CoE/trexio
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2023-01-13 15:47:33 +01:00 |
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9355609ced
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Rewrote HDF5 detection
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2023-01-13 15:47:23 +01:00 |
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Evgeny Posenitskiy
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c8e37863c7
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Update README
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2023-01-11 19:34:27 +01:00 |
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Evgeny Posenitskiy
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4e8909d9cd
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Add extern C pre-processing macro for C++
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2023-01-11 19:03:57 +01:00 |
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e2d8cd1972
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Added reciprocal space vectors
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2023-01-10 18:48:30 +01:00 |
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Evgeny Posenitskiy
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f6623c1579
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Merge pull request #109 from TREX-CoE/phases
Introduced phase change
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2023-01-08 17:17:06 +01:00 |
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0c9a9ffc4a
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Typo
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2023-01-08 12:09:42 +01:00 |
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00fde3b5ee
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Introduced phase change
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2023-01-08 11:46:08 +01:00 |
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b13fac2012
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Merge pull request #108 from TREX-CoE/jastrow-mu
Jastrow mu
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2023-01-07 18:41:38 +01:00 |
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0f401b0bf0
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Typo
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2023-01-07 13:07:17 +01:00 |
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69841981f1
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Fix python build
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2023-01-06 20:07:42 +01:00 |
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f6184620f1
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Corrections on Jastrow mu
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2023-01-06 19:58:54 +01:00 |
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Abdallah Ammar
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664fcbbb95
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Jmu added
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2023-01-06 18:48:07 +01:00 |
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352ed6fb53
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Simplified trexio_cp
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2023-01-05 10:30:10 +01:00 |
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69aa17862c
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configure tries cp -r -n
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2023-01-05 10:28:07 +01:00 |
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52a00468c0
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For Abdallah
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2023-01-04 18:26:03 +01:00 |
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f829036f0e
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Merge pull request #107 from TREX-CoE/trexio_cp
Added trexio_cp
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2023-01-04 14:08:24 +01:00 |
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2e7756e822
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Fix fortran
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2023-01-04 13:46:16 +01:00 |
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72c100476f
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Fix fortran test
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2023-01-04 13:38:17 +01:00 |
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fd75a1cf95
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Add artifact to CI
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2023-01-04 13:25:06 +01:00 |
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Evgeny Posenitskiy
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bc5f70faad
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Merge pull request #98 from TREX-CoE/jastrow
Jastrow
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2023-01-04 10:11:05 +01:00 |
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0df2161217
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Updated Fortran test
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2023-01-03 19:39:34 +01:00 |
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