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
a9902740ec
Update README.md
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QMCkl logo
2022-06-16 17:17:48 +02:00
1b6cf47f0d
Fixed bug in HPC version of AOs
2022-06-15 23:21:31 +02:00
28fe475425
Fix examples in doc
2022-06-15 19:17:05 +02:00
3b6a85d404
Fix typo
2022-06-15 16:20:12 +02:00
b5423dca3d
Add missing fortran line
2022-06-15 16:13:15 +02:00
Evgeny Posenitskiy
d21adadcf2
[CI] Disable the broker MacOS CI
2022-06-15 11:36:39 +02:00
Evgeny Posenitskiy
7afc67cd96
[CI] Disable debugging on MacOS
2022-06-15 11:11:11 +02:00
c0e82939ac
Switch for asm in AOs
2022-06-14 22:30:33 +02:00
07e1e44f05
Include assembly in qmckl_ao
2022-06-11 10:57:58 +02:00
2784e894d4
python -> python3
2022-06-07 15:55:48 +02:00
222574e985
transa -> transb: Thanks to Axel Auweter ;-)
2022-06-03 15:38:02 +02:00
7e854175cc
Added Python example.
2022-05-20 23:20:06 +02:00
ce1aeb324d
Change point API to make it consistent for Python
2022-05-20 19:57:01 +02:00
bd299126c1
Fix tests
2022-05-20 19:22:56 +02:00
e00e034497
Merge branch 'master' into add-python-api
2022-05-20 19:19:42 +02:00
ec7201783f
Possibility to compute only values
2022-05-10 19:18:19 +02:00
