14d5a23c23
Bump version of python interface
2022-07-04 16:00:08 +02:00
a8c3619655
Add UHF possibility ( #96 )
2022-07-04 14:35:24 +02:00
2b20776615
Merge pull request #95 from TREX-CoE/add-has-group
...
Add trexio_has_group functionality
2022-07-04 13:01:18 +02:00
0f3a08105e
Merge branch 'master' into add-has-group
2022-07-04 12:57:53 +02:00
c33e203a0b
Update version in OCaml
2022-07-04 12:56:29 +02:00
e953d15bbd
Add has_group in OCaml
2022-07-04 12:55:09 +02:00
d8e6f43ac1
Better packaging
2022-07-04 12:50:07 +02:00
19c30fce53
Update dune file for OCaml
2022-07-04 12:50:07 +02:00
72e44a918e
Update repo name for OCaml
2022-07-04 12:50:07 +02:00
3b47f26b0a
Fix Makefile.am
2022-07-04 12:50:07 +02:00
d23c3b3308
Forgot Makefile in previous commit
2022-07-04 12:50:07 +02:00
950ae7a508
make ocaml-install in Makefile.am
2022-07-04 12:50:07 +02:00
f3ab78376c
Update ChangeLog
2022-07-04 11:26:17 +02:00
2a35d423ca
Add the minimal pre-commit config
2022-07-04 11:24:30 +02:00
405f19c4bc
Adapt the tests
2022-07-04 11:23:47 +02:00
0bbe16efce
Adapt the TEXT back end builder script
2022-07-04 11:23:04 +02:00
4ed3e0c6d0
Implement trexio_has_group templates
2022-07-04 11:22:31 +02:00
add6a549d8
Update dune file for OCaml
2022-07-01 16:56:45 +02:00
9912b09596
Update repo name for OCaml
2022-07-01 16:18:39 +02:00
34563a2a76
Fix Makefile.am
2022-07-01 15:17:50 +02:00
94f2adf1f2
Forgot Makefile in previous commit
2022-07-01 15:16:21 +02:00
6494ddbc22
make ocaml-install in Makefile.am
2022-07-01 15:06:19 +02:00
a5632ab7a8
Introduced OCaml interface
2022-07-01 10:34:09 +02:00
5e4531f810
Typos
2022-07-01 10:29:44 +02:00
Evgeny Posenitskiy
a77021c9d3
Add missing deallocation and error handling
2022-06-28 10:15:38 +02:00
5f259d8e19
Update examples.org
2022-06-27 17:17:08 +02:00
3c2197b36a
Update examples.org
2022-06-27 17:15:27 +02:00
d5df21cf0c
TREXIO logo in readme
2022-06-16 17:18:56 +02:00
189f6de6a9
Upgrade the minor versions after the release
2022-06-03 11:37:02 +02:00
6fa97ac21d
Add conda badges
2022-06-03 11:32:15 +02:00
Evgeny Posenitskiy
4f07eb0953
[wheel build] PyPI release
2022-06-03 10:38:13 +02:00
Evgeny Posenitskiy
4adf6484ba
[wheel build] test PyPI
2022-06-03 10:02:49 +02:00
3078f825e7
Revert "Upgrade the minor version before the release"
...
This reverts commit 22531b47eb
2022-06-03 09:51:31 +02:00
22531b47eb
Upgrade the minor version before the release
2022-06-03 09:49:15 +02:00
d8cc5dc790
Fixes for the Python API
2022-06-03 09:46:23 +02:00
q-posev
53a408953d
Update the wheels scripts and add benzene data
2022-06-01 17:52:52 +02:00
q-posev
2876d73885
Switch to pytest for unit testing
2022-06-01 17:42:30 +02:00
q-posev
129f5b6f83
Including conda and pytest in README
2022-06-01 17:02:41 +02:00
q-posev
005f9500d8
Raise an error for unsafe dim arguments
2022-06-01 16:38:43 +02:00
0bee7bb8d9
Moved popcount and trailz in private header
2022-05-29 11:24:51 +02:00
Evgeny Posenitskiy
a308146ded
Add ingredients for periodic calculations ( #92 )
...
* Add ingredients for periodic calculations
* Add pbc group and k-point attribute
* Fix dimensions for k_point
* Remove dimensions for k_point
* Update the JSON output block for the MO
2022-05-25 10:07:59 +02:00
9186a9493f
Adapt the tests to shifted MO indices
2022-05-23 16:02:45 +02:00
1034f3818e
Shift indices of MOs to be 0-based in C and 1-based in Fortran
2022-05-23 16:00:21 +02:00
760d85612a
Fix a bug in the to_orbital_list [Python]
2022-05-19 17:16:20 +02:00
a976c78d63
Update ChangeLog
2022-05-19 17:15:48 +02:00
bc89fdebb0
Move the polymorphism description
2022-05-18 14:56:46 +02:00
c6b628e583
Refactoring by adding a custom garbage collector
2022-05-18 14:55:42 +02:00
24b1ce6b35
Adapt the generator for dim readonly
2022-05-18 11:55:40 +02:00
ddeb452715
Add dim readonly type and docs
2022-05-18 11:54:50 +02:00
6edb5a39d7
On some platforms, malloc(0) generates an error. Changed macro to CALLOC(N+1).
2022-05-06 11:08:09 +02:00
