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92e71be956
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Added trex.json in tar.gz
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2023-10-24 19:46:15 +02:00 |
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d224396b4c
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Rust downloads TREXIO tar.gz
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2023-10-24 17:27:08 +02:00 |
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ccdf359a90
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Update version to 2.4.1
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2023-10-24 10:23:04 +02:00 |
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ca02aa67c1
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Removed version check
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2023-10-24 10:21:07 +02:00 |
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297a71ffb0
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Fixing publish
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2023-10-23 18:24:40 +02:00 |
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9919d4da8d
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Fixing cargo publish
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2023-10-23 18:16:23 +02:00 |
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3c3c0e40be
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Searching for trexio.h
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2023-10-23 18:12:32 +02:00 |
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6ff3fdfae0
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Added json in trexio.h
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2023-10-23 17:44:31 +02:00 |
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49462add49
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Updated check_version
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2023-10-23 15:57:23 +02:00 |
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ef2ad322de
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Cargo doc OK
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2023-10-23 15:18:40 +02:00 |
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421581fe9d
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All build in rust
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2023-10-23 15:11:15 +02:00 |
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fcedff429c
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Moving code generation in build.rs
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2023-10-18 18:09:00 +02:00 |
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8a2ded80bc
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Improved with clippy
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2023-10-18 15:51:00 +02:00 |
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44a03f5551
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Updated formatting
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2023-10-18 15:25:57 +02:00 |
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c577e61af4
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Updated documentation
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2023-10-18 15:01:04 +02:00 |
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79cca2ad1c
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Improved documentation
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2023-10-18 14:46:06 +02:00 |
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dd3e86498d
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Added documentation
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2023-10-18 12:09:02 +02:00 |
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5f5267e34d
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Tests pass
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2023-10-18 11:04:39 +02:00 |
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9d2866c84b
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Need to check sparse read
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2023-10-17 19:32:59 +02:00 |
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3a4726cd78
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Introducing read test
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2023-10-17 18:56:36 +02:00 |
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000c83f275
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Introducing read test
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2023-10-17 18:40:03 +02:00 |
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38946c8ab7
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Added sparse write
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2023-10-16 12:52:04 +02:00 |
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e6cc8fa59b
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Created tests directory
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2023-10-15 18:54:38 +02:00 |
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3cf8a8c431
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write_determinant_list
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2023-10-13 13:38:34 +02:00 |
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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 |
|
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)
|
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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