Evgeny Posenitskiy
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dece96c541
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Update README.md [skip ci]
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2023-09-09 17:21:35 +02:00 |
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d011447f6f
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Merge pull request #124 from joguenzl/master
Support for numerical atomic orbitals
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2023-06-08 17:04:53 +02:00 |
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81818a40ab
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Merge pull request #126 from TREX-CoE/text-fallback-python
Text fallback when building python API
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2023-06-08 17:03:36 +02:00 |
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Evgeny Posenitskiy
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9d56a57d80
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[skip ci] Remove unnecesary line from sed hacking
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2023-06-06 10:19:40 +02:00 |
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joguenzl
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1faa478025
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Rename numgrid -> nao_grid
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2023-06-05 16:59:20 +02:00 |
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joguenzl
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a8fec4d6c7
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Incorporate PR feedback
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2023-06-05 16:21:09 +02:00 |
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5c21fb4220
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Fix previous commit
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2023-06-02 19:48:41 +02:00 |
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160d3007a1
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Fixing #125
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2023-06-02 19:38:07 +02:00 |
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3b043768d8
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Fixed tests (HDF5 instead of text)
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2023-06-02 19:37:53 +02:00 |
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joguenzl
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d26d33347b
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Merge branch 'TREX-CoE:master' into master
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2023-06-02 15:20:45 +02:00 |
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6a8801bd9c
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Fix python-install
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2023-06-02 15:14:29 +02:00 |
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joguenzl
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064600afcd
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Merge branch 'TREX-CoE:master' into master
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2023-06-02 15:12:42 +02:00 |
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cb629ccb03
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Fix bug in python interface for writing CI coefficients
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2023-06-02 15:09:02 +02:00 |
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d8a37b26bf
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Silence dead code warnings with clang
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2023-06-02 14:57:20 +02:00 |
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5e87794180
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Better search for hdf5 in python-install
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2023-06-02 14:53:54 +02:00 |
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7b6de725b5
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Fixed formats in tests
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2023-06-02 14:25:56 +02:00 |
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9d061c6999
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Merge pull request #122 from TREX-CoE/fix_gfortran
Fix gfortran
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2023-06-02 14:00:12 +02:00 |
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joguenzl
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b2e16cea1c
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Merge branch 'TREX-CoE:master' into master
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2023-05-30 14:38:58 +02:00 |
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joguenzl
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e62dde53be
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Expand NAO documentation
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2023-05-30 10:24:58 +02:00 |
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q-posev
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836e35f8ee
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Remove sed hacks which are no longer needed for pip install to work
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2023-05-25 18:54:44 +02:00 |
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q-posev
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ec9c234add
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Fix pip install from sdist tarball
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2023-05-25 18:53:35 +02:00 |
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q-posev
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472671190c
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Add config file for pytest
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2023-05-25 18:52:52 +02:00 |
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q-posev
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326686e44c
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Build and test Python API without HDF5 back end
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2023-05-25 18:20:56 +02:00 |
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q-posev
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d1ada666c6
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Fix bug in trexio_flush [Python API]
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2023-05-25 18:20:00 +02:00 |
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joguenzl
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c5516b0afb
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Fix upper vs. lower case
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2023-05-25 13:01:24 +02:00 |
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q-posev
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ab2eee5704
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Fix bug in tests
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2023-05-25 12:12:53 +02:00 |
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97b8d8db13
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Merge branch 'master' into v2.3
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2023-05-22 12:21:59 +02:00 |
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7206d51760
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Fixed tests with gfortran 4
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2023-05-22 12:19:58 +02:00 |
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96463a8376
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Fixing too modern fortran test
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2023-05-22 12:16:41 +02:00 |
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e6b9ee62ad
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Fixing too modern fortran test
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2023-05-22 12:10:20 +02:00 |
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joguenzl
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2cb925c1f5
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Merge branch 'master' of https://github.com/joguenzl/trexio
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2023-05-16 14:14:55 +02:00 |
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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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Evgeny Posenitskiy
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b51896e885
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Merge pull request #115 from TREX-CoE/cppcheck
Cleaning Cppcheck warnings and refactor tests
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2023-05-14 12:42:01 +02:00 |
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3c76adbad5
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Improved io_dset_sparse.c test
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2023-05-13 12:28:17 +02:00 |
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cafed105a4
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Multiple tests for io_dset_sparse
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2023-05-13 12:05:56 +02:00 |
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e226bee166
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Merge branch 'master' into cppcheck
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2023-05-12 19:27:00 +02:00 |
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16b9e0bcdc
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Merge pull request #119 from TREX-CoE/state
Improvement on state
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2023-05-12 19:21:58 +02:00 |
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a1ed253dc4
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Implemented index for scalar values
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2023-05-12 12:30:00 +02:00 |
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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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