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
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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
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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
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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
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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
df2db1bd2a
Separate basic and debug builds in CI
2022-07-11 10:38:39 +02:00
c4205ed2f8
Revert "AddressSanitizer is now included in the DEBUG build"
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This reverts commit de367f9126
2022-07-11 10:36:37 +02:00
de367f9126
AddressSanitizer is now included in the DEBUG build
2022-07-11 10:31:40 +02:00
1600041f6c
Fix the qmckl_context test to pass in DEBUG mode
2022-07-11 10:21:16 +02:00
9ec3d19777
Add AddressSanitizer to the debug configure
2022-07-11 10:20:50 +02:00
cdd3d91e3a
Fix Jastrow test
2022-07-11 10:09:34 +02:00
b8f0142597
Merge branch 'master' into fix-memory-leaks
2022-07-11 09:47:24 +02:00
062e06693a
Fix qmckl_memory test
2022-07-11 09:46:13 +02:00
e08456bd61
Introduced write_provider org functions
2022-07-09 13:11:20 +02:00
8ee9e9dcca
check mask in jastrow
2022-07-09 11:34:38 +02:00
21a9d6c51e
mask in MOs
2022-07-09 11:17:52 +02:00
f1f83d1582
Include the CI steps with AddressSanitizer
2022-07-08 17:52:34 +02:00
daf85efe67
Fix some memory leaks in the tests
2022-07-08 17:43:11 +02:00
6ba83ee33f
Avoid duplicate storage of constant parameters in nucleus and electron
2022-07-08 09:43:42 +02:00
06e6221d33
Avoid duplicate storage of constant parameters in AO
2022-07-08 09:15:17 +02:00
1b846de413
Check in malloc
2022-07-07 18:25:49 +02:00
cd6de216b8
Memory alignment in qmckl_malloc
2022-06-29 13:59:09 +02:00
d5fcd2e0fe
Intrinsics for AOs and alignment
2022-06-29 13:31:58 +02:00
49e535feb9
Moved python in Makefile.am
2022-06-29 10:34:26 +02:00
