ca15c2866d
Added rescaling MO coefs
2022-11-17 14:50:29 +01:00
68ea4ad588
Fixed security in CI
2022-11-16 23:09:25 +01:00
e7ab147194
Fix CI
2022-11-16 23:02:53 +01:00
79f3298343
Create flawfinder.yml
2022-11-16 23:02:02 +01:00
5a1a8aae10
Fix security issues in CI
2022-11-16 22:55:50 +01:00
13d1661428
Token permissions in CI
2022-11-16 22:55:50 +01:00
aa42d62ac0
Create devskim.yml
2022-11-16 22:55:24 +01:00
90d4cbfd20
Create scorecards.yml
2022-11-16 22:35:56 +01:00
dbd5530878
Fix GH workflow
2022-11-16 22:24:18 +01:00
f180d6fcf4
Improve GitHub actions
2022-11-16 22:21:25 +01:00
a19b1804ad
Fix CI
2022-11-16 22:16:14 +01:00
fab7df908b
Cleaning Jastrow
2022-11-16 17:54:59 +01:00
841e756420
Renaming *ord_v* in Jastrow
2022-11-16 11:58:44 +01:00
e66950bbea
Fixed Fortran interface of Jastrow (2)
2022-11-14 15:06:58 +01:00
a3a649898f
Fixed Fortran interface of Jastrow
2022-11-14 15:01:56 +01:00
d69e4ca2a5
Introduce Fortran interface for Jastrow
2022-11-14 14:57:16 +01:00
3a3b03b2ce
Cleaning configure
2022-10-20 15:44:11 +02:00
50e6037f93
removed intrinsics header
2022-10-20 14:41:22 +02:00
245220211b
configure --without-python
2022-10-13 15:49:45 +02:00
3cef6da499
Update README
2022-10-13 14:13:18 +02:00
99fb6269a5
Openmp in AOs if more than 16 points to compute
2022-10-13 11:53:49 +02:00
3e2ea5f2ca
Inline powers in AOs
2022-10-13 11:48:40 +02:00
485571f771
Added restrict in AOs sparse
2022-10-13 11:31:44 +02:00
1c5713f2f6
Add options for PGCC and PGF90 compilers
2022-10-13 10:30:56 +02:00
d6ddfda80a
Added dependency to config.h in makefiles
2022-10-11 17:56:28 +02:00
1b02b49f51
Sparse AO contraction coefficients
2022-10-11 17:46:30 +02:00
be376d70d0
Fix CI
2022-10-11 09:55:07 +02:00
4dd397f630
Test 5 in AO
2022-10-11 09:49:42 +02:00
f15463b7aa
Merge pull request #90 from v1j4y/qmckl_python
...
Qmckl python
2022-10-11 09:39:47 +02:00
v1j4y
b1103a1ae5
Fixed tests.
2022-10-09 11:32:07 +02:00
v1j4y
b925cac7e2
Added provide local energy.
2022-10-09 00:04:15 +02:00
v1j4y
77d399f460
Fixed error message.
2022-10-09 00:04:03 +02:00
v1j4y
86a92f2494
Added size_max for set determinant.
2022-10-09 00:03:45 +02:00
0035feb989
Moved fortran source in include
2022-10-07 14:33:27 +02:00
fe0ad737d8
Make --with-openmp default
2022-10-07 09:36:06 +02:00
0def40720d
Fixed --enable-hpc
2022-10-06 22:39:35 +02:00
5a0038e96f
Trying to fix pkgconfig
2022-10-06 10:26:49 +02:00
c66be3602a
debug flags
2022-10-06 10:22:59 +02:00
de6b2d27f3
Fix bug in configure
2022-09-28 18:00:16 +02:00
5c62bc1c71
Added --disable-doc to configure
2022-09-28 17:52:33 +02:00
c83dc804b4
Clean VFC probes
2022-09-28 16:37:50 +02:00
3f8ee854c4
Simplified VFC probes in Fortran
2022-09-28 11:35:15 +02:00
f2875ed133
Merge pull request #89 from PurplePachyderm/TREX-CoE-master
...
Change vfc_ci wrapper library and config
2022-09-28 09:36:26 +02:00
Aurelien Delval
72274cda4e
Conditional ignore for qmckl_probes calls in distance test
2022-09-27 14:29:30 +00:00
Aurelien Delval
eab4e56c18
Add the Verificarlo probes library to LDFLAG
2022-09-27 14:09:34 +00:00
Aurelien Delval
f10a2fe91e
Modify the vfc_ci wrapper and its config
...
- init and dump have to be called manually
- Few config changes to fix CI
2022-09-27 13:37:06 +00:00
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
