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mirror of https://github.com/TREX-CoE/qmckl.git synced 2024-12-23 04:44:03 +01:00
Commit Graph

1078 Commits

Author SHA1 Message Date
98fdd5f1f3
Merge pull request #88 from PurplePachyderm/TREX-CoE-master
Fix Verificarlo CI by setting the safe.directory git variable
2022-09-23 15:58:15 +02:00
Aurelien Delval
8a8eb1bc23 Fix Verificarlo CI by setting the safe.directory git variable
The Verificarlo CI was failing du to a change in how git detects
repositories after a security vulnerability :
https://github.blog/2022-04-12-git-security-vulnerability-announced/

The simplest fix for now is probably to set the safe.directory get
variable to avoid the new behaviour.
2022-09-23 12:02:14 +02:00
858bdbf7f4 Cleaned qmckl_dgemm integration 2022-09-22 16:43:57 +02:00
8c388a93b7 Improve configure 2022-09-22 13:56:52 +02:00
eba2873316 Clean configure file 2022-09-22 13:37:29 +02:00
a1e5410dd4
Merge pull request #86 from v1j4y/qmckl_dgemm_integration
qmckl dgemm integration
2022-09-22 12:20:17 +02:00
vijay
eb27207bd9
Merge branch 'master' into qmckl_dgemm_integration 2022-09-22 09:51:31 +02:00
368604633d Moved rescale factors in Jastrow, removed kappa from names 2022-09-09 13:55:07 +02:00
9f4731ff94 Make eN scaling nucleus-specific 2022-09-08 14:05:09 +02:00
170109d986 Add the python API section 2022-08-31 16:45:11 +02:00
03dec7038e
Merge pull request #81 from TREX-CoE/add-python-api
Adapt python API
2022-08-23 08:38:57 +02:00
e8c7a69c5a Add qmckl_adjugate_safe proxy function 2022-08-22 17:31:15 +02:00
578bca9d52 Patch pip install in the Makefile 2022-08-22 13:11:53 +02:00
0d6a07705c Merge branch 'master' into add-python-api 2022-08-22 12:11:07 +02:00
5a638d4697 Add typemaps for the qmckl_dgemm_safe 2022-08-22 12:06:06 +02:00
e05b589e79 Add qmckl_dgemm_safe proxy function 2022-08-22 12:05:28 +02:00
0e8161ca1f Use the oldest-supported-numpy meta package 2022-08-22 10:13:01 +02:00
ada19167c7 Add macro for qmckl_last_error function 2022-08-18 19:22:52 +02:00
5fffb52513
Fixed Fortran interface for MOs 2022-08-18 16:13:51 +02:00
5666b52d92 Added qmckl_mo_basis_select_mo 2022-08-17 13:42:17 +02:00
d5289057cd Documentation in MOs 2022-08-17 12:56:57 +02:00
5512c1b41c Fixed bug in ao_value 2022-08-14 16:09:58 +02:00
vijay
cbabbd8490
Merge branch 'master' into qmckl_dgemm_integration 2022-08-11 15:45:51 +02:00
725e488199 Fortran interface for qmckl_last_error 2022-08-10 16:19:33 +02:00
v1j4y
9a5178b011 Fixed indices caused by typo. 2022-08-09 17:09:09 +02:00
v1j4y
e822694a56 Protected qmckldgemm stuff with ifdefs. 2022-08-09 16:11:40 +02:00
v1j4y
46a26c7028 Added modified qmckl_blas including qmckl_dgemm_tiled_avx2 call. 2022-08-09 16:01:48 +02:00
v1j4y
e0513e6d4a Configure script for qmckl_dgemm. 2022-08-09 16:01:26 +02:00
vijay
f5d3d446a3
Merge branch 'TREX-CoE:master' into qmckl_dgemm_integration 2022-08-09 09:21:01 +02:00
92e67bec20
Merge pull request #85 from v1j4y/fix_build_python3
Fix for compatibility with python3.
2022-08-08 18:18:16 +02:00
v1j4y
3d4649d7d8 Fix for compatibility with python3. 2022-08-08 17:22:14 +02:00
vijay
921908f0e0
Merge pull request #7 from TREX-CoE/master
merge master
2022-08-08 16:31:23 +02:00
a2b4e515e8 Bump version to 0.3.1 2022-08-07 16:01:03 +02:00
0d9b748701 Fixed python-test 2022-08-07 15:43:52 +02:00
60ef0dc7a6 Redesign walkers 2022-08-07 15:28:00 +02:00
7ad69a5426 Introduced qmckl_last_error 2022-08-02 14:12:58 +02:00
2aa904bed9 auto-generation of providers 2022-08-02 14:12:58 +02:00
9d64ff74e1 Add Guix manifest to the distribution 2022-07-28 14:48:57 +02:00
facc5bd7cc Add installation instructions for Guix users 2022-07-28 13:29:57 +02:00
3cbe893a8a Final modifications in the Guix manifest
Added SWIG input to make the dev build pass, otherwise the installation of the python_DATA files fails. This has to be fixed in the upstream build system!
2022-07-28 13:00:25 +02:00
26f8a1b906 Adapt htmlize installer for the case of existing git submodule 2022-07-28 12:02:18 +02:00
d47d5c182b Add emacs-htmlize as git submodule 2022-07-28 11:11:14 +02:00
fe9050c29b Add manifests for Guix packages 2022-07-27 20:57:20 +02:00
b33d6e523d Replace python2 with general python 2022-07-27 19:48:24 +02:00
85a0d48557 Drop the use of git command to get data files 2022-07-27 19:30:43 +02:00
ed953cf9b6
Merge pull request #82 from TREX-CoE/fix-memory-leaks
Fix memory leaks and add AddressSanitizer
2022-07-11 11:04:07 +02:00
9711f2699c
Merge branch 'master' into add-python-api 2022-07-11 11:01:07 +02:00
c497bcedab
Merge branch 'master' into fix-memory-leaks 2022-07-11 10:56:25 +02:00
4f573a4d07 If swig not found, don't fail 2022-07-11 10:55:47 +02:00
1641d50583 Update Makefile.am 2022-07-11 10:38:53 +02:00