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efd7fab7ed
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state_id is an index+added energy
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2023-05-12 01:33:57 +02:00 |
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8e48c75348
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Fixing MacOS builds
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2023-05-11 23:11:52 +02:00 |
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7edde4f1fb
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Bump to version 2.3.2 with #118
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2023-05-11 23:08:37 +02:00 |
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Evgeny Posenitskiy
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b8e749e963
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Merge pull request #118 from TREX-CoE/fix_nohdf5
Fix nohdf5
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2023-05-10 16:21:34 +02:00 |
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d4d6da9850
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Fix no-HDF5
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2023-05-10 16:02:57 +02:00 |
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4ac80d0424
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Improve Makefile.am
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2023-05-10 15:53:38 +02:00 |
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8b3d237c1f
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Working on io_dset_sparse.c. Not finished
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2023-05-10 15:52:50 +02:00 |
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Evgeny Posenitskiy
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1bd70ed002
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[skip ci] Formatting
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2023-05-08 16:41:40 +02:00 |
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Evgeny Posenitskiy
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db7311e16a
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[skip ci] Add citations
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2023-05-08 16:38:07 +02:00 |
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joguenzl
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7ed53ab71c
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Merge branch 'TREX-CoE:master' into master
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2023-05-08 10:42:38 +02:00 |
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Evgeny Posenitskiy
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0df3a70bbe
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[wheel build] No need to build from several MacOS runners
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2023-05-05 17:06:15 +02:00 |
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Evgeny Posenitskiy
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4d00c44e8e
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[wheel build] MacOS CI fix
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2023-05-05 16:44:07 +02:00 |
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Evgeny Posenitskiy
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e937d6cb1c
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[wheel build] Fix gfortran version on macos-12
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2023-05-05 16:25:18 +02:00 |
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Evgeny Posenitskiy
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59fe3de505
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[wheel build] Fix MacOS CI, part 2
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2023-05-05 16:21:09 +02:00 |
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Evgeny Posenitskiy
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742f797d1a
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[wheel build] Fix MacOS CI
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2023-05-05 15:54:12 +02:00 |
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Evgeny Posenitskiy
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55c1998ba3
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[wheel build] Better MacOS CI and rm manylinux-2010 build (EOL)
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2023-05-05 15:25:51 +02:00 |
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25780f9c16
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Merge branch 'master' into cppcheck
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2023-05-05 13:37:58 +02:00 |
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8eb1ac75d8
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[wheel build] Fix single-precision in float scalars 2nd try
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2023-05-05 13:37:44 +02:00 |
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c23bc20e4e
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Fixes #116
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2023-05-05 13:20:58 +02:00 |
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bb90e6b159
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Merge branch 'master' into cppcheck
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2023-05-05 12:55:12 +02:00 |
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b7577c5012
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[wheel build] Fix single-precision in float scalars
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2023-05-05 12:54:51 +02:00 |
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8f5220b0ea
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[wheel build] Fix single-precision in float scalars
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2023-05-05 12:44:08 +02:00 |
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0d37dcd97b
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Fixes #116
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2023-05-05 12:30:32 +02:00 |
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00f179d7f9
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Added Python example
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2023-05-05 09:22:08 +02:00 |
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ffb87acc4a
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Refactored tests
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2023-05-02 14:45:51 +02:00 |
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5663487b8e
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Fixed 32bit case for indices
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2023-05-02 10:22:53 +02:00 |
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3a4691e667
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Merge branch 'master' into cppcheck
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2023-05-02 09:44:12 +02:00 |
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13567fceb8
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[wheel build] Set version number to 2.3.1 for fixing text backend in python
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2023-04-26 10:10:42 +02:00 |
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joguenzl
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8e2ba3a5b4
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Merge branch 'TREX-CoE:master' into master
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2023-04-25 15:13:57 +02:00 |
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99bb01a9f0
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Merge branch 'master' of github.com:TREX-CoE/trexio
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2023-04-12 15:00:23 +02:00 |
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d9a15c12d3
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Fixed text back-end in Python
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2023-04-12 15:00:10 +02:00 |
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bd58998d04
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Fixed S_ISDIR
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2023-04-12 13:16:16 +02:00 |
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joguenzl
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1d6a0d22fd
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Merge branch 'TREX-CoE:master' into master
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2023-04-04 17:06:07 +02:00 |
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q-posev
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d4d24ff102
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Better README [skip ci]
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2023-04-03 23:41:02 +02:00 |
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2f939ee4c4
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Cleaner CI
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2023-04-03 22:53:02 +02:00 |
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3646825790
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Remove HL HDF5 from CMake
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2023-04-03 22:48:42 +02:00 |
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fbd44013db
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Bumd the minor version after the release
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2023-04-03 22:45:54 +02:00 |
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6aa2a9ee25
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Update Guix manifest with v.2.3.0
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2023-04-03 22:44:12 +02:00 |
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Evgeny Posenitskiy
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f4b409c501
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[wheel build] Release Python API 1.3.0
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2023-04-03 21:40:59 +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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e17e2bece0
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Check different mo_num for io_determinant_hdf5
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2023-03-27 18:14:17 +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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1d9b58cf21
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Fixed const cast-away with index_p
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2023-03-24 12:17:22 +01:00 |
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42592c4454
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Fixed style: Use pointers to const when referring to string literals [cert-STR05-C]
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2023-03-24 12:16:57 +01:00 |
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7c8bcef271
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fixed possible char overflow in filename
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2023-03-24 12:16:21 +01:00 |
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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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