|
|
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 |
|
joguenzl
|
d26d33347b
|
Merge branch 'TREX-CoE:master' into master
|
2023-06-02 15:20:45 +02:00 |
|
|
|
6a8801bd9c
|
Fix python-install
|
2023-06-02 15:14:29 +02:00 |
|
joguenzl
|
064600afcd
|
Merge branch 'TREX-CoE:master' into master
|
2023-06-02 15:12:42 +02:00 |
|
|
|
cb629ccb03
|
Fix bug in python interface for writing CI coefficients
|
2023-06-02 15:09:02 +02:00 |
|
