TREX
/
qmckl
mirror of https://github.com/TREX-CoE/qmckl.git
1
0
Fork 0
Code Issues Projects Releases Wiki Activity
1,306 Commits 16 Branches 9 Tags 86 MiB
Commit Graph

1306 Commits

Author SHA1 Message Date
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
Francois Coppens fcf0907b82 Added kernel template generator with padding based on SIMD_LENGTH. 
Tested with 21x21 square matrices with SIMD_LENGTH = 4.
 2023-01-20 14:50:03 +01:00
Evgeny Posenitskiy b288740292
Fix Python API build 2023-01-19 20:04:04 +01:00
Anthony Scemama 4616467c4e Added SIMD_LENGTH detection 2023-01-17 15:40:00 +01:00
Anthony Scemama 7ac73761fc Merge branch 'master' of github.com:TREX-CoE/qmckl 2023-01-17 15:00:15 +01:00
Anthony Scemama d84b44c0c7
Merge pull request #97 from fmgjcoppens/master 
Kernel templates
 2022-12-20 11:35:57 +01:00
Francois Coppens 792e430f66 Return statement in wrong scope. 2022-12-16 12:04:42 +01:00
Francois Coppens 0415b68513 Added QMCkl NULL-context checking in template. 2022-12-16 11:43:52 +01:00
Francois Coppens 1af5ddc76c Added partial Python C-template generation for the qmckl_sherman_morrison kernel. 2022-12-15 16:14:57 +01:00
Anthony Scemama 499178c3da Hide problemo print 2022-12-09 11:20:36 +01:00
Anthony Scemama 0c5c2bed41 Moved qmckl_f.F90 into include 2022-12-09 11:19:26 +01:00
Anthony Scemama 2fdc4ea432 Added qmckl.h to make source 2022-12-09 11:12:27 +01:00
Anthony Scemama 32366c2f19 Clean tangle 2022-12-08 18:34:32 +01:00
Anthony Scemama 68f11784ff
Merge pull request #94 from tgorni/master 
Added make source target to generate source code only
 2022-12-01 09:53:37 +01:00
Tommaso Gorni 4022f1050d Added make source target to generate source code only 2022-11-30 16:23:34 +01:00
Anthony Scemama 088bca96f3 Fix maintainer mode 2022-11-24 16:21:11 +01:00
Anthony Scemama cb96b1122f Merge remote-tracking branch 'origin/qmckl_extra' 2022-11-24 16:18:01 +01:00
Anthony Scemama ca22f0c277 Maintainer mode file 2022-11-24 16:17:47 +01:00
Otto Kohulak 84217bd3c1 Add qmckl_extra pointer 2022-11-24 15:21:32 +01:00
Anthony Scemama ea11fd3b15 Fixing CI 2022-11-18 14:15:13 +01:00
Anthony Scemama 20da9cc7d8 Better Error handling in point 2022-11-18 14:08:16 +01:00
Anthony Scemama 0f1cf7d147 Fixed wrong dimensions 2022-11-18 13:30:54 +01:00
Anthony Scemama 1b93955506 Fixed unused variable ‘rc’ 2022-11-18 09:28:13 +01:00
Anthony Scemama 6fb14c9a3a Fixed Jastrow with asymptotic values 2022-11-17 19:20:12 +01:00
Anthony Scemama da2d8f6250 1-body jastrow dimensioned by nucl type 2022-11-17 16:54:49 +01:00
Anthony Scemama 5a6d064ce0 Added asymp_a 2022-11-17 15:45:22 +01:00
Anthony Scemama ca15c2866d Added rescaling MO coefs 2022-11-17 14:50:29 +01:00
Anthony Scemama 68ea4ad588 Fixed security in CI 2022-11-16 23:09:25 +01:00
Anthony Scemama e7ab147194 Fix CI 2022-11-16 23:02:53 +01:00
Anthony Scemama 79f3298343
Create flawfinder.yml 2022-11-16 23:02:02 +01:00
Anthony Scemama 5a1a8aae10 Fix security issues in CI 2022-11-16 22:55:50 +01:00
Anthony Scemama 13d1661428 Token permissions in CI 2022-11-16 22:55:50 +01:00
Anthony Scemama aa42d62ac0
Create devskim.yml 2022-11-16 22:55:24 +01:00
Anthony Scemama 90d4cbfd20
Create scorecards.yml 2022-11-16 22:35:56 +01:00
Anthony Scemama dbd5530878 Fix GH workflow 2022-11-16 22:24:18 +01:00
Anthony Scemama f180d6fcf4 Improve GitHub actions 2022-11-16 22:21:25 +01:00
Anthony Scemama a19b1804ad Fix CI 2022-11-16 22:16:14 +01:00
Anthony Scemama fab7df908b Cleaning Jastrow 2022-11-16 17:54:59 +01:00
Anthony Scemama 841e756420 Renaming *ord_v* in Jastrow 2022-11-16 11:58:44 +01:00
Anthony Scemama e66950bbea Fixed Fortran interface of Jastrow (2) 2022-11-14 15:06:58 +01:00
Anthony Scemama a3a649898f Fixed Fortran interface of Jastrow 2022-11-14 15:01:56 +01:00
Anthony Scemama d69e4ca2a5 Introduce Fortran interface for Jastrow 2022-11-14 14:57:16 +01:00
Anthony Scemama 3a3b03b2ce Cleaning configure 2022-10-20 15:44:11 +02:00
Anthony Scemama 50e6037f93 removed intrinsics header 2022-10-20 14:41:22 +02:00