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qmckl
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1,306 Commits 16 Branches 9 Tags 86 MiB
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16 Commits

Author SHA1 Message Date
Francois Coppens 44323468e6 Added woodbury 3x3 HPC and DOC kernels back. They pass the tests. 2023-07-12 15:48:43 +02:00
Francois Coppens 41745409a0 Doc kernel. 2023-07-12 15:48:04 +02:00
Francois Coppens b0f05b7c25 Commented out unused testdata. 2023-02-16 15:58:57 +01:00
Francois Coppens c54521a1f8 - Added test data for SIMD_LENGTH values 1, 2, 4, 8. 
- Added macros that automatically select the correct test data for a
  given value of SIMD_LENGTH.

- Updated the kernel test code to deal correcly with zero padded
  matrices.

- Fixed kernels that genereated false negatives due to bugs in the
  kernels that surfaced only after feeding them padded matrices.
 2023-01-25 18:55:26 +01:00
q-posev d47d5c182b Add emacs-htmlize as git submodule 2022-07-28 11:11:14 +02:00
Evgeny Posenitskiy eb34535d22
Test QMCkl with the latest TREXIO + MacOS CI (#58) 
* FIX: update the metadata group of the TREXIO file

This change is required to make `test_qmckl_trexio` pass with the recent additions to the TREXIO (see `unsafe` attribute of the metadata group).

* Install the latest TREXIO in GH actions

* Enable CI test on MacOS

* Fix TREXIO installation on MacOS

* Update TREXIO pkg-config path

* Change PKG_CONFIG_PATH

* Fix F77 issue of autoconf

* Disable useless F77 check
 2022-02-01 14:21:29 +01:00
Anthony Scemama 3488455110 Work on Jastrow 2022-01-31 16:47:28 +01:00
Anthony Scemama 1b24d12fbb Fixed install in Makefile 2022-01-07 14:22:23 +01:00
Anthony Scemama 3f9daae3d3 Updated example files 2021-12-10 23:04:51 +01:00
Anthony Scemama dc814dd34e Moved the Shermann-Morrison tests out of org-mode 2021-11-25 15:16:55 +01:00
Anthony Scemama 6afb78429a Added new test 2021-10-13 10:10:09 +02:00
Anthony Scemama 9d67a29122 Read electrons from trexio 2021-10-06 23:34:58 +02:00
Anthony Scemama abb30cf8e2 Add css file 2021-05-12 02:47:55 +02:00
Anthony Scemama c61556ef77 Working on automake 2021-05-11 11:45:49 +02:00
Anthony Scemama e2e46d0714 Moved documentation in share/doc 2021-04-30 01:26:19 +02:00
Anthony Scemama 399a632bdd Add doc in dist, and text doc 2021-04-21 12:44:03 +02:00