Stefano Battaglia
|
ffd074ce89
|
Fix interface return type and remove unusued dummy argument
|
2024-05-08 15:27:51 +02:00 |
|
|
|
bdc203164f
|
Merge pull request #143 from TREX-CoE/row-major
Added both row-major and column-major representations in documentation.
|
2024-03-22 15:45:27 +01:00 |
|
|
|
3df234004b
|
Fixed CI
|
2024-03-20 15:02:18 +01:00 |
|
|
|
3d00494a1b
|
Typo
|
2024-03-20 14:51:37 +01:00 |
|
|
|
0d4a0cd353
|
Added row- and column- major orderings in documentation
|
2024-03-20 14:49:58 +01:00 |
|
|
|
8a333ef657
|
Update README
|
2024-03-15 17:52:40 +01:00 |
|
|
|
dc51f03c13
|
Merge pull request #141 from TREX-CoE/hdf5_info
Adding new error msg for hf5
|
2024-03-15 13:21:10 +01:00 |
|
Max Hoffer
|
e16d6ad00d
|
Adding new error msg for hf5
|
2024-03-15 11:24:02 +01:00 |
|
|
|
7fa481882b
|
Fixed formulas for NAOs
|
2024-03-13 14:25:02 +01:00 |
|
|
|
0c001fd5a3
|
Merge pull request #140 from addman2/fix-equation-nao
Fix errors in latex formating of equations in Numerical orbitals
|
2024-03-13 14:14:25 +01:00 |
|
Otto Kohulak
|
0a488e16bc
|
Fix errors in latex formating of equations in Numerical orbitals
|
2024-03-13 13:59:57 +01:00 |
|
|
|
c368ac4c9d
|
Merge pull request #139 from TREX-CoE/transrdm
Added 1e and 2e transition density matrices for GammCor
|
2024-02-21 13:01:48 +01:00 |
|
|
|
dd7147e4e0
|
Added 1e and 2e transition density matrices for GammCor
|
2024-02-16 14:43:35 +01:00 |
|
Evgeny Posenitskiy
|
e22b4807c1
|
Merge pull request #136 from TREX-CoE/readme
Readme
|
2024-01-11 16:02:09 +01:00 |
|
|
|
3689ba33ac
|
Review
|
2024-01-11 14:56:00 +01:00 |
|
|
|
241f751dad
|
Merge branch 'master' into readme
|
2023-12-13 11:06:25 +01:00 |
|
|
|
d1196d7c28
|
Merge pull request #135 from TREX-CoE/fix-python-numpy
Bump numpy requirements
|
2023-12-13 11:06:10 +01:00 |
|
|
|
b91c1a8537
|
Update README.md
Bold text
|
2023-12-13 11:04:40 +01:00 |
|
|
|
4650e9ea7b
|
Restructured README, and added TOC
|
2023-12-13 11:03:06 +01:00 |
|
Evgeny Posenitskiy
|
a0a5fea8f1
|
Bump numpy reqs version
|
2023-12-10 12:57:48 +01:00 |
|
Evgeny Posenitskiy
|
e2766d289d
|
Switch to oldest-supported-numpy for numpy deps
|
2023-12-10 12:53:37 +01:00 |
|
Evgeny Posenitskiy
|
d67f124e35
|
Merge pull request #134 from TREX-CoE/readme
Updated readme
|
2023-12-10 12:47:03 +01:00 |
|
|
|
9ac9ad1eb8
|
Fix .local
|
2023-12-09 15:10:43 +01:00 |
|
Evgeny Posenitskiy
|
cea5f1b02d
|
Merge pull request #133 from joguenzl/master
|
2023-12-09 12:13:24 +01:00 |
|
|
|
442f0a2704
|
Updated readme
|
2023-12-07 14:42:10 +01:00 |
|
joguenzl
|
590c508d04
|
Read TREXIO_DIR as CMake variable as well
|
2023-11-30 12:35:45 +01:00 |
|
joguenzl
|
ae6f912306
|
Substitute PROJECT_SOURCE_DIR for CMAKE_SOURCE_DIR
|
2023-11-30 12:34:38 +01:00 |
|
Evgeny Posenitskiy
|
db7f7366d9
|
Fix CI
|
2023-10-27 13:09:54 +02:00 |
|
Evgeny Posenitskiy
|
5cb0894cb2
|
Introduce test for version
|
2023-10-27 13:07:48 +02:00 |
|
Evgeny Posenitskiy
|
a4a4a8d29c
|
[wheel build] Remove leftovers of MacOS wheel build
|
2023-10-27 12:21:09 +02:00 |
|
Evgeny Posenitskiy
|
d9c7533d6c
|
[wheel build] retire MacOS X86 and Python 3.6 builds
|
2023-10-27 12:13:03 +02:00 |
|
Evgeny Posenitskiy
|
1f29380c42
|
[wheel build] release Python 2.4.2
|
2023-10-27 11:53:39 +02:00 |
|
Evgeny Posenitskiy
|
2d3080a0ac
|
Merge pull request #129 from TREX-CoE/rust
Rust interface
|
2023-10-25 14:08:22 +02:00 |
|
|
|
354d1cd1f2
|
Removed JSON string in trexio.h
|
2023-10-25 13:45:44 +02:00 |
|
|
|
c1c44e7d56
|
Add instructions for Rust and OCaml
|
2023-10-25 11:36:22 +02:00 |
|
|
|
51afc129ab
|
Changeed version to 2.4.2 in OCaml, Rust Python and CMake. Added version_memo.txt to remember changes ;-)
|
2023-10-25 11:29:58 +02:00 |
|
|
|
9113da7185
|
Fixing CI
|
2023-10-24 19:58:32 +02:00 |
|
|
|
8a2067d995
|
Bump version to 2.4.2
|
2023-10-24 19:54:10 +02:00 |
|
|
|
92e71be956
|
Added trex.json in tar.gz
|
2023-10-24 19:46:15 +02:00 |
|
|
|
d224396b4c
|
Rust downloads TREXIO tar.gz
|
2023-10-24 17:27:08 +02:00 |
|
|
|
ccdf359a90
|
Update version to 2.4.1
|
2023-10-24 10:23:04 +02:00 |
|
|
|
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 |
|
