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601dfbba89
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Added bitfields
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2023-10-13 12:52:13 +02:00 |
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1e7dfc8ddd
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Tests in bitfields
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2023-10-13 11:17:13 +02:00 |
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2afc6160f0
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Added bitfields
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2023-10-12 19:09:30 +02:00 |
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06be52c0d1
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Using methods
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2023-10-12 14:29:37 +02:00 |
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af9bc4360d
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Errors with '?'
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2023-10-12 09:51:25 +02:00 |
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6aeecd709b
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Better panic messages
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2023-10-12 09:14:51 +02:00 |
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7e9a3077d3
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Improved usize
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2023-10-12 00:56:18 +02:00 |
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b0dc33d97b
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Improved test
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2023-10-12 00:41:36 +02:00 |
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05f48378d5
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Write array of strings OK
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2023-10-12 00:09:10 +02:00 |
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c5f65eefe7
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Scalars OK
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2023-10-11 22:18:06 +02:00 |
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0ad057f77b
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Fixed string -> str in Jastrow
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2023-10-11 13:08:15 +02:00 |
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94fb57b9ea
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Automate has functions
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2023-10-11 11:18:13 +02:00 |
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142757572f
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Check consistency of versions in OCaml
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2023-10-11 10:56:30 +02:00 |
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59d14d0a21
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Creating rust binding
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2023-10-10 18:31:55 +02:00 |
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Evgeny Posenitskiy
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537bb19db9
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Merge pull request #128 from kousuke-nakano/devel-#123
Update python/README.md
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2023-09-19 14:45:24 +02:00 |
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9fc4b1306b
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Documentation (citation)
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2023-09-15 16:30:00 +02:00 |
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ecd9f466d9
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Documentation (citation)
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2023-09-15 16:28:35 +02:00 |
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kousuke-nakano
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9f010f2ea0
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Update python/README.md
I have added a known issue and a workaround about `pip install trexio` on an ARM64 machine to python/README.md
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2023-09-15 12:02:25 +09:00 |
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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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8b8d85c428
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Improve OCaml installation
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2023-06-21 14:56:47 +02:00 |
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701690e415
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Install trexio in OCaml if it is not on the system
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2023-06-21 14:46:02 +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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