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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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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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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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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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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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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00f179d7f9
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Added Python example
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2023-05-05 09:22:08 +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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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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