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
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"
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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 )
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* 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
f00505a763
Add configure --with-efence to debug memory issues
2022-05-06 11:07:26 +02:00
q-posev
dab4310efa
Replace error stop with stop for portability
2022-04-29 15:15:53 +02:00
q-posev
0ec37e59b5
Exclude write_determinant_num funcs from the public API
2022-04-29 14:59:25 +02:00
q-posev
e37e950d85
Add python-install description to README
2022-04-29 12:52:05 +02:00
q-posev
9bbfc34ee5
Update unit tests to use get_int64_num
2022-04-29 12:17:38 +02:00
q-posev
c1131347a8
Add get_int64_num function
2022-04-29 12:15:44 +02:00
5ca632af2d
Merge pull request #91 from TREX-CoE/add-determinants
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Add I/O for determinants
2022-04-23 19:24:49 +02:00
41c1bde0df
Ignore warnings about unused (generated) variables
2022-04-22 13:40:27 +02:00
30c940e592
Teach SWIG to process bitfield_t pointers
2022-04-22 13:39:28 +02:00
109f3ea41f
Add tests for to_orbital_list_up_dn functions
2022-04-22 13:18:29 +02:00
32cb2255c4
Helper functions to convert bit-wise determinants into lists of orbitals
2022-04-22 13:15:32 +02:00
114cbf3081
Fix the back_end value if TREXIO_AUTO is used
2022-04-15 19:17:29 +02:00
8ac21bc11d
Fix backwards incompatibility of the HDF5 back end
2022-04-15 19:09:57 +02:00
d39fe711db
Check consistency of the determinants in pre_close + add version numbers
2022-04-15 18:47:32 +02:00
d07cc9793c
Merge branch 'master' into add-determinants
2022-04-15 15:32:45 +02:00
7f16ade48f
Add tests
2022-04-15 15:21:20 +02:00
c4ccd006ca
Add I/O for coefficient_size
2022-04-15 15:20:47 +02:00
17ea14f648
Test I/O of coefficients for two states
2022-04-15 11:42:27 +02:00
