TREX/qmckl
1
0
Fork 0
mirror of https://github.com/TREX-CoE/qmckl.git synced 2024-11-03 12:43:57 +01:00
Code Issues Projects Releases Wiki Activity
1,299 Commits 16 Branches 9 Tags 88 MiB
b2395ece87
Commit Graph

1299 Commits

This Branch
This Branch
All Branches
Author SHA1 Message Date
Francois Coppens
7c57fe2b6f Added fucntion that generates private fortran interfaces to C functions. 2023-02-23 17:30:12 +01:00
Francois Coppens
216fcebf70 Added fucntion that generates private c headers. 2023-02-23 16:17:39 +01:00
Francois Coppens
60a2d2c986 Fixes tab-key not working to open/close Org-mode sections in Emacs Evil mode. 
Fix works on Linux and macOS.
 2023-02-23 15:03:33 +01:00
Anthony Scemama
1a0ea315ad
Merge pull request #102 from fmgjcoppens/master 
Fixed minor SIMD bug in tests.
 2023-02-16 16:16:43 +01:00
Francois Coppens
b0f05b7c25 Commented out unused testdata. 2023-02-16 15:58:57 +01:00
Francois Coppens
1ee9635590 Added SM Splitting with doc version in Fortran skelleton plus Fortran/C interface. 2023-02-16 14:54:59 +01:00
Francois Coppens
181f662c68 Added macro HPC/DOC switch 2023-02-15 19:03:11 +01:00
Francois Coppens
4f0bdda4ff ...and the Fortran interfaces to the C-functions. 2023-02-15 18:49:12 +01:00
Francois Coppens
54a51b6ecc Added Slagel splitting back + pedagogical skeleton function and interface. 2023-02-15 18:41:53 +01:00
Francois Coppens
c07553480c Pedagogical Naive kernel works. 2023-02-15 11:46:48 +01:00
Anthony Scemama
6a637c394e
Merge pull request #103 from haampie/patch-1 
bash -> sh
 2023-02-14 13:46:31 +01:00
Anthony Scemama
4c27eb0078
Merge pull request #104 from haampie/patch-2 
Use encoding in open
 2023-02-14 13:33:39 +01:00
Harmen Stoppels
13f208165c
Use encoding in open 
Python's open is locale dependent, LC_ALL=C may open it in ascii mode and fail
 2023-02-14 11:18:51 +01:00
Harmen Stoppels
eb8d8bf34e
bash -> sh 2023-02-14 11:04:04 +01:00
Francois Coppens
87d6acb49a Adding documentation to ORG file. 2023-02-13 17:50:20 +01:00
Francois Coppens
42f4556fa3 Adding documentation to ORG file. 2023-02-13 17:49:18 +01:00
Francois Coppens
3482c832ac Adding documentation to ORG file. 2023-02-13 17:48:31 +01:00
Francois Coppens
707fa17e09 Adding documentation to ORG file. 2023-02-13 17:44:11 +01:00
Francois Coppens
c0d4f766b1 Reorganising ORG file. 2023-02-13 15:08:37 +01:00
Francois Coppens
6ad4aabdfa Still working 2023-02-10 17:16:08 +01:00
Francois Coppens
cc17b79316 Still working 2023-02-10 16:45:22 +01:00
Francois Coppens
06127f24cb added return value to fortran interface. 2023-02-02 17:34:33 +01:00
Francois Coppens
8a89003bf2 Commented call to _doc kernel. 2023-02-02 17:23:14 +01:00
Francois Coppens
d3aebe52ff Started adding the pedagogical kernels for the HAVE_DOC builds. 2023-02-02 17:04:34 +01:00
Francois Coppens
2e45927e04 Added AVX2 detection to autoconfig script. 
Fixed minor SIMD bug in tests.
 2023-01-30 17:35:11 +01:00
Anthony Scemama
9a779f2a94 Avoid SIMD length=127 2023-01-30 16:25:02 +01:00
Anthony Scemama
30c3e48d91
Merge pull request #101 from fmgjcoppens/master 
Woodbury 2x2, 3x3 & Slagel Splitting kernel template generator
 2023-01-30 08:56:53 +01:00
Francois Coppens
31ea30cdc3 Added Slagel Splitting kernel template generator. 2023-01-27 19:33:27 +01:00
Francois Coppens
6c0430a509 Added Woodbury 3x3 kernel template generator. 2023-01-27 17:41:32 +01:00
Francois Coppens
549413abca Pulled out kernel template range so it can be set at the top, 
instead of at 8 different places throughout the code.
 2023-01-27 15:24:52 +01:00
Francois Coppens
c58cf3c7f6 Added Woodbury 2x2 kernel template generator. 2023-01-27 14:31:25 +01:00
Francois Coppens
2d02b8cd63 Trivial rename 2023-01-27 14:31:25 +01:00
Anthony Scemama
345cf8525b
Merge pull request #100 from fmgjcoppens/master 
Return QMCKL_FAILURE if return code from qmckl_slagel_splitting equal…
 2023-01-27 13:16:24 +01:00
Francois Coppens
5c0024f3f2 Return QMCKL_FAILURE if return code from qmckl_slagel_splitting equals QMCKL_FAILURE 2023-01-27 11:13:57 +01:00
Anthony Scemama
aecf0215fb Uninitialized value 2023-01-26 18:45:09 +01:00
Anthony Scemama
6da1b73442 Cleaning 2023-01-26 18:42:34 +01:00
Anthony Scemama
858ea62a0a Shadowing variables 2023-01-26 18:19:24 +01:00
Anthony Scemama
93083fbdfe Fixed shadowed variables 2023-01-26 17:55:06 +01:00
Anthony Scemama
8a0a7585f9 Fixed memory leak in een_rescaled_e_ij 2023-01-26 17:49:24 +01:00
Anthony Scemama
ebed18a205 Reduce scope of fname and message 2023-01-26 17:46:39 +01:00
Anthony Scemama
ffa7355299 make cutoff const in AO 2023-01-26 17:45:58 +01:00
Anthony Scemama
728a81f96b
Merge pull request #99 from fmgjcoppens/master 
Various SIMD_LENGTH related issues.
 2023-01-26 14:07:29 +01:00
François
4a9cecff61 Removed unnecessary __restrict keywords from public exposed functoin headers. 2023-01-26 11:50:58 +01:00
Francois Coppens
70241915aa Throw away some return values that cause 'variable not used' warnings. 2023-01-25 19:16:46 +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
Evgeny Posenitskiy
c7467465a9
[ci] Explicitly build the Python API 2023-01-25 11:54:38 +01:00
Anthony Scemama
92492e394f Merge branch 'master' of github.com:TREX-CoE/qmckl 2023-01-25 11:02:40 +01:00
Anthony Scemama
f1bffe274b Fix #95 2023-01-25 11:02:36 +01:00
Anthony Scemama
628e38fd88
Merge pull request #98 from fmgjcoppens/master 
Added kernel template generator with padding based on SIMD_LENGTH.
 2023-01-20 18:49:19 +01:00
Francois Coppens
9c608166ec Added compiler dependent macros that define vectorization pragmas. 2023-01-20 14:50:03 +01:00