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mirror of https://github.com/TREX-CoE/trexio.git synced 2024-10-31 03:03:58 +01:00
Commit Graph

1140 Commits

Author SHA1 Message Date
ca02aa67c1 Removed version check 2023-10-24 10:21:07 +02:00
297a71ffb0 Fixing publish 2023-10-23 18:24:40 +02:00
9919d4da8d Fixing cargo publish 2023-10-23 18:16:23 +02:00
3c3c0e40be Searching for trexio.h 2023-10-23 18:12:32 +02:00
6ff3fdfae0 Added json in trexio.h 2023-10-23 17:44:31 +02:00
49462add49 Updated check_version 2023-10-23 15:57:23 +02:00
ef2ad322de Cargo doc OK 2023-10-23 15:18:40 +02:00
421581fe9d All build in rust 2023-10-23 15:11:15 +02:00
fcedff429c Moving code generation in build.rs 2023-10-18 18:09:00 +02:00
8a2ded80bc Improved with clippy 2023-10-18 15:51:00 +02:00
44a03f5551 Updated formatting 2023-10-18 15:25:57 +02:00
c577e61af4 Updated documentation 2023-10-18 15:01:04 +02:00
79cca2ad1c Improved documentation 2023-10-18 14:46:06 +02:00
dd3e86498d Added documentation 2023-10-18 12:09:02 +02:00
5f5267e34d Tests pass 2023-10-18 11:04:39 +02:00
9d2866c84b Need to check sparse read 2023-10-17 19:32:59 +02:00
3a4726cd78 Introducing read test 2023-10-17 18:56:36 +02:00
000c83f275 Introducing read test 2023-10-17 18:40:03 +02:00
38946c8ab7 Added sparse write 2023-10-16 12:52:04 +02:00
e6cc8fa59b Created tests directory 2023-10-15 18:54:38 +02:00
3cf8a8c431 write_determinant_list 2023-10-13 13:38:34 +02:00
601dfbba89 Added bitfields 2023-10-13 12:52:13 +02:00
1e7dfc8ddd Tests in bitfields 2023-10-13 11:17:13 +02:00
2afc6160f0 Added bitfields 2023-10-12 19:09:30 +02:00
06be52c0d1 Using methods 2023-10-12 14:29:37 +02:00
af9bc4360d Errors with '?' 2023-10-12 09:51:25 +02:00
6aeecd709b Better panic messages 2023-10-12 09:14:51 +02:00
7e9a3077d3 Improved usize 2023-10-12 00:56:18 +02:00
b0dc33d97b Improved test 2023-10-12 00:41:36 +02:00
05f48378d5 Write array of strings OK 2023-10-12 00:09:10 +02:00
c5f65eefe7 Scalars OK 2023-10-11 22:18:06 +02:00
0ad057f77b Fixed string -> str in Jastrow 2023-10-11 13:08:15 +02:00
94fb57b9ea Automate has functions 2023-10-11 11:18:13 +02:00
142757572f Check consistency of versions in OCaml 2023-10-11 10:56:30 +02:00
59d14d0a21 Creating rust binding 2023-10-10 18:31:55 +02:00
Evgeny Posenitskiy
537bb19db9
Merge pull request #128 from kousuke-nakano/devel-#123
Update python/README.md
2023-09-19 14:45:24 +02:00
9fc4b1306b Documentation (citation) 2023-09-15 16:30:00 +02:00
ecd9f466d9 Documentation (citation) 2023-09-15 16:28:35 +02:00
kousuke-nakano
9f010f2ea0
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
2023-09-15 12:02:25 +09:00
Evgeny Posenitskiy
dece96c541
Update README.md [skip ci] 2023-09-09 17:21:35 +02:00
8b8d85c428 Improve OCaml installation 2023-06-21 14:56:47 +02:00
701690e415 Install trexio in OCaml if it is not on the system 2023-06-21 14:46:02 +02:00
d011447f6f
Merge pull request #124 from joguenzl/master
Support for numerical atomic orbitals
2023-06-08 17:04:53 +02:00
81818a40ab
Merge pull request #126 from TREX-CoE/text-fallback-python
Text fallback when building python API
2023-06-08 17:03:36 +02:00
Evgeny Posenitskiy
9d56a57d80
[skip ci] Remove unnecesary line from sed hacking 2023-06-06 10:19:40 +02:00
joguenzl
1faa478025 Rename numgrid -> nao_grid 2023-06-05 16:59:20 +02:00
joguenzl
a8fec4d6c7 Incorporate PR feedback 2023-06-05 16:21:09 +02:00
5c21fb4220 Fix previous commit 2023-06-02 19:48:41 +02:00
160d3007a1 Fixing #125 2023-06-02 19:38:07 +02:00
3b043768d8 Fixed tests (HDF5 instead of text) 2023-06-02 19:37:53 +02:00