qmckl

TREX/qmckl

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v1.0.0

3cbe893a8a Final modifications in the Guix manifest q-posev 2022-07-28 13:00:25 +0200
3fcb0dbe8d Deploying to gh-pages from @ TREX-CoE/qmckl@26f8a1b906 🚀 q-posev 2022-07-28 10:04:24 +0000
26f8a1b906 Adapt htmlize installer for the case of existing git submodule q-posev 2022-07-28 12:02:18 +0200
d47d5c182b Add emacs-htmlize as git submodule q-posev 2022-07-28 11:11:14 +0200
eb181f3ad0 Deploying to gh-pages from @ TREX-CoE/qmckl@fe9050c29b 🚀 q-posev 2022-07-27 18:59:29 +0000
fe9050c29b Add manifests for Guix packages q-posev 2022-07-27 20:57:20 +0200
d91000fb06 Deploying to gh-pages from @ TREX-CoE/qmckl@b33d6e523d 🚀 q-posev 2022-07-27 17:50:23 +0000
b33d6e523d Replace python2 with general python q-posev 2022-07-27 19:48:24 +0200
647eedcfa9 Deploying to gh-pages from @ TREX-CoE/qmckl@85a0d48557 🚀 q-posev 2022-07-27 17:32:22 +0000
85a0d48557 Drop the use of git command to get data files q-posev 2022-07-27 19:30:43 +0200
f29aa7558c Added defines so SWIG ignores __restrict and __attribure__(x). Francois Coppens 2022-07-11 15:05:21 +0200
a8fd8812a3 - Converted special case for LDS=24 and Dim=21 back to general case - Found and fixed bug where determinant was passed but not updated. Francois Coppens 2022-07-11 12:27:22 +0200
f2482a3f8d Synchronised performance optimisations and bugfixes with test harness Francois Coppens 2022-07-11 11:10:15 +0200
16157e1ad0 Deploying to gh-pages from @ TREX-CoE/qmckl@ed953cf9b6 🚀 scemama 2022-07-11 09:06:21 +0000
ed953cf9b6

Merge pull request #82 from TREX-CoE/fix-memory-leaks Anthony Scemama 2022-07-11 11:04:07 +0200
8c61c0cb1b

Merge branch 'master' into slater_aos Anthony Scemama 2022-07-11 11:01:22 +0200
9711f2699c

Merge branch 'master' into add-python-api Anthony Scemama 2022-07-11 11:01:07 +0200
ab64934369 Deploying to gh-pages from @ TREX-CoE/qmckl@4f573a4d07 🚀 scemama 2022-07-11 08:57:42 +0000
c497bcedab

Merge branch 'master' into fix-memory-leaks fix-memory-leaks Anthony Scemama 2022-07-11 10:56:25 +0200
4f573a4d07 If swig not found, don't fail Anthony Scemama 2022-07-11 10:55:47 +0200
1641d50583 Update Makefile.am Anthony Scemama 2022-07-11 10:38:53 +0200
df2db1bd2a Separate basic and debug builds in CI q-posev 2022-07-11 10:38:39 +0200
c4205ed2f8 Revert "AddressSanitizer is now included in the DEBUG build" q-posev 2022-07-11 10:36:37 +0200
de367f9126 AddressSanitizer is now included in the DEBUG build q-posev 2022-07-11 10:31:40 +0200
1600041f6c Fix the qmckl_context test to pass in DEBUG mode q-posev 2022-07-11 10:21:16 +0200
9ec3d19777 Add AddressSanitizer to the debug configure q-posev 2022-07-11 10:20:50 +0200
cdd3d91e3a Fix Jastrow test q-posev 2022-07-11 10:09:34 +0200
b8f0142597 Merge branch 'master' into fix-memory-leaks q-posev 2022-07-11 09:47:24 +0200
a043483135 Deploying to gh-pages from @ TREX-CoE/qmckl@e08456bd61 🚀 scemama 2022-07-11 07:47:10 +0000
062e06693a Fix qmckl_memory test q-posev 2022-07-11 09:46:13 +0200
e08456bd61 Introduced write_provider org functions Anthony Scemama 2022-07-09 13:11:20 +0200
8ee9e9dcca check mask in jastrow Anthony Scemama 2022-07-09 11:34:38 +0200
21a9d6c51e mask in MOs Anthony Scemama 2022-07-09 11:17:52 +0200
f1f83d1582 Include the CI steps with AddressSanitizer q-posev 2022-07-08 17:52:34 +0200
daf85efe67 Fix some memory leaks in the tests q-posev 2022-07-08 17:43:11 +0200
966a74bd0f Deploying to gh-pages from @ TREX-CoE/qmckl@6ba83ee33f 🚀 scemama 2022-07-08 07:45:51 +0000
6ba83ee33f Avoid duplicate storage of constant parameters in nucleus and electron Anthony Scemama 2022-07-08 09:24:33 +0200
06e6221d33 Avoid duplicate storage of constant parameters in AO Anthony Scemama 2022-07-08 09:15:17 +0200
1b846de413 Check in malloc Anthony Scemama 2022-07-07 18:25:49 +0200
275b6db72f Deploying to gh-pages from @ TREX-CoE/qmckl@cd6de216b8 🚀 scemama 2022-06-29 12:00:36 +0000
cd6de216b8 Memory alignment in qmckl_malloc Anthony Scemama 2022-06-29 13:59:09 +0200
1a6f4969c1 Deploying to gh-pages from @ TREX-CoE/qmckl@d5fcd2e0fe 🚀 scemama 2022-06-29 11:33:33 +0000
d5fcd2e0fe Intrinsics for AOs and alignment Anthony Scemama 2022-06-29 13:31:58 +0200
5c139cd161 Deploying to gh-pages from @ TREX-CoE/qmckl@49e535feb9 🚀 scemama 2022-06-29 08:36:20 +0000
49e535feb9 Moved python in Makefile.am Anthony Scemama 2022-06-29 10:34:20 +0200
f2191b1a7f [auto] New test results for commit a990274 GitHub Action 2022-06-16 15:24:01 +0000
5aed84bac1 Deploying to gh-pages from @ TREX-CoE/qmckl@a9902740ec 🚀 scemama 2022-06-16 15:19:20 +0000
a9902740ec

Update README.md Anthony Scemama 2022-06-16 17:17:48 +0200
9a716aec58 [auto] New test results for commit 1b6cf47 GitHub Action 2022-06-15 21:28:06 +0000
0421b5ee0d Deploying to gh-pages from @ TREX-CoE/qmckl@1b6cf47f0d 🚀 scemama 2022-06-15 21:23:07 +0000
1b6cf47f0d Fixed bug in HPC version of AOs v0.2.1 Anthony Scemama 2022-06-15 23:21:31 +0200
b2df8712dc [auto] New test results for commit 28fe475 GitHub Action 2022-06-15 17:23:36 +0000
0135519c05 Deploying to gh-pages from @ TREX-CoE/qmckl@28fe475425 🚀 scemama 2022-06-15 17:18:55 +0000
28fe475425 Fix examples in doc Anthony Scemama 2022-06-15 19:17:05 +0200
a9b854c9aa [auto] New test results for commit 3b6a85d GitHub Action 2022-06-15 14:27:54 +0000
4aa5ebb073 Deploying to gh-pages from @ TREX-CoE/qmckl@3b6a85d404 🚀 scemama 2022-06-15 14:22:21 +0000
3b6a85d404 Fix typo Anthony Scemama 2022-06-15 16:20:12 +0200
65d9ff3854 Deploying to gh-pages from @ TREX-CoE/qmckl@b5423dca3d 🚀 scemama 2022-06-15 14:15:14 +0000
b5423dca3d Add missing fortran line Anthony Scemama 2022-06-15 16:12:33 +0200
d84781a849 [auto] New test results for commit d21adad GitHub Action 2022-06-15 09:42:44 +0000
248882e8ba Deploying to gh-pages from @ TREX-CoE/qmckl@d21adadcf2 🚀 q-posev 2022-06-15 09:38:31 +0000
d21adadcf2

[CI] Disable the broker MacOS CI Evgeny Posenitskiy 2022-06-15 11:36:39 +0200
12993d5384 [auto] New test results for commit 7afc67c GitHub Action 2022-06-15 09:17:44 +0000
1ccaab4f46 Deploying to gh-pages from @ TREX-CoE/qmckl@7afc67cd96 🚀 q-posev 2022-06-15 09:12:53 +0000
7afc67cd96

[CI] Disable debugging on MacOS Evgeny Posenitskiy 2022-06-15 11:11:11 +0200
9893dd061d [auto] New test results for commit c0e8293 GitHub Action 2022-06-14 20:37:33 +0000
c49b7a9b67 Deploying to gh-pages from @ TREX-CoE/qmckl@c0e82939ac 🚀 scemama 2022-06-14 20:32:12 +0000
c0e82939ac Switch for asm in AOs Anthony Scemama 2022-06-14 22:30:33 +0200
6b70c7f1a5 [auto] New test results for commit 07e1e44 GitHub Action 2022-06-11 09:04:24 +0000
561ab95ec8 Deploying to gh-pages from @ TREX-CoE/qmckl@07e1e44f05 🚀 scemama 2022-06-11 08:59:32 +0000
07e1e44f05 Include assembly in qmckl_ao Anthony Scemama 2022-06-11 10:57:58 +0200
2784e894d4 python -> python3 Anthony Scemama 2022-06-07 15:55:48 +0200
255e5a683a [auto] New test results for commit 222574e GitHub Action 2022-06-03 13:44:35 +0000
6af255a83b Deploying to gh-pages from @ TREX-CoE/qmckl@222574e985 🚀 scemama 2022-06-03 13:40:38 +0000
222574e985 transa -> transb: Thanks to Axel Auweter ;-) Anthony Scemama 2022-06-03 15:38:02 +0200
7ee70cf218 [auto] New test results for commit 7e85417 GitHub Action 2022-05-20 21:26:38 +0000
f46e9afab1 Deploying to gh-pages from @ TREX-CoE/qmckl@7e854175cc 🚀 scemama 2022-05-20 21:22:28 +0000
7e854175cc Added Python example. Anthony Scemama 2022-05-20 23:20:06 +0200
ce1aeb324d Change point API to make it consistent for Python Anthony Scemama 2022-05-20 19:57:01 +0200
bd299126c1 Fix tests Anthony Scemama 2022-05-20 19:22:56 +0200
e00e034497 Merge branch 'master' into add-python-api Anthony Scemama 2022-05-20 19:19:42 +0200
698bd3909f [auto] New test results for commit ec72017 GitHub Action 2022-05-10 17:31:49 +0000
5a94cf7649 Deploying to gh-pages from @ TREX-CoE/qmckl@ec7201783f 🚀 scemama 2022-05-10 17:27:17 +0000
ec7201783f Possibility to compute only values Anthony Scemama 2022-05-10 19:18:19 +0200
0395bb3b1a [auto] New test results for commit b2c5542 GitHub Action 2022-05-10 13:56:08 +0000
21272022db Deploying to gh-pages from @ TREX-CoE/qmckl@b2c5542031 🚀 scemama 2022-05-10 13:51:37 +0000
a1f82231cf

Merge 44901c045b into 1889fed100 vijay 2022-05-09 09:04:06 +0000
b2c5542031 Fixed bug in AO HPC gpu Anthony Scemama 2022-05-06 11:30:21 +0200
d1e88ad475 Fixed efence compilation Anthony Scemama 2022-05-06 11:29:46 +0200
e54ec07e6b warnings Anthony Scemama 2022-04-05 10:50:51 +0200
2d0d3fdf25 Fixed cppcheck Anthony Scemama 2022-04-05 11:44:17 +0200
b70dd91db9 Fix bad style Anthony Scemama 2022-05-06 00:18:23 +0200
2ea9e50421 Fixed cppcheck Anthony Scemama 2022-04-05 11:44:17 +0200
922dbe8112 Merge branch 'master' of github.com:TREX-CoE/qmckl Anthony Scemama 2022-05-05 21:02:31 +0200
cc81057ff2 Renaming Anthony Scemama 2022-05-05 21:00:50 +0200
5347ce77ce [auto] New test results for commit 1889fed GitHub Action 2022-05-05 18:55:44 +0000
1eba29b94d Deploying to gh-pages from @ TREX-CoE/qmckl@1889fed100 🚀 scemama 2022-05-05 18:51:22 +0000
1889fed100 Fixed mo bug Anthony Scemama 2022-05-05 20:49:44 +0200
5a833cf3f0 Restored dgemm for AO to MO in doc version Anthony Scemama 2022-05-05 16:25:32 +0200
3886a2c337 Merge branch 'add-python-api' of github.com:TREX-CoE/qmckl into add-python-api q-posev 2022-05-05 10:04:58 +0200