da70f7a032
Fixed Fortran dependencies in parallel builds
2023-03-02 11:10:44 +01:00
Francois Coppens
7c57fe2b6f
Added fucntion that generates private fortran interfaces to C functions.
2023-02-23 17:30:12 +01:00
Francois Coppens
216fcebf70
Added fucntion that generates private c headers.
2023-02-23 16:17:39 +01:00
Francois Coppens
60a2d2c986
Fixes tab-key not working to open/close Org-mode sections in Emacs Evil mode.
...
Fix works on Linux and macOS.
2023-02-23 15:03:33 +01:00
Harmen Stoppels
13f208165c
Use encoding in open
...
Python's open is locale dependent, LC_ALL=C may open it in ascii mode and fail
2023-02-14 11:18:51 +01:00
0c5c2bed41
Moved qmckl_f.F90 into include
2022-12-09 11:19:26 +01:00
32366c2f19
Clean tangle
2022-12-08 18:34:32 +01:00
d6ddfda80a
Added dependency to config.h in makefiles
2022-10-11 17:56:28 +02:00
5c62bc1c71
Added --disable-doc to configure
2022-09-28 17:52:33 +02:00
3f8ee854c4
Simplified VFC probes in Fortran
2022-09-28 11:35:15 +02:00
60ef0dc7a6
Redesign walkers
2022-08-07 15:28:00 +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
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
e08456bd61
Introduced write_provider org functions
2022-07-09 13:11:20 +02:00
5ecb1d6326
Faster AOs
2022-03-21 18:32:39 +01:00
2ffcf25492
Out of source build
2022-02-17 23:40:44 +01:00
dcb392c0af
Swap indices 1..5 with points in AOs/MOs
2022-02-11 16:07:25 +01:00
f7ce203db7
Fix makefiles
2022-01-08 16:04:04 +01:00
1b24d12fbb
Fixed install in Makefile
2022-01-07 14:22:23 +01:00
53e2e7bb05
All tests pass without trexio
2022-01-06 02:28:13 +01:00
5b6404db92
Cleaned AO file
2022-01-05 19:25:51 +01:00
1be1a99529
Documentation of Aos
2022-01-05 15:56:25 +01:00
Evgeny Posenitskiy
12fc6533da
Fix TREXIO installation in the Verificarlo workflow ( #55 )
...
* specify CC and FC at configure time
* use verificarlo-c instead of verificarlo-f
* install TREXIO in ci_install.sh script
* use GNU compiler instead of verificarlo ones to build TREXIO
* install BLAS and LAPACK due to the recent change in configure of QMCkl
* Fix QMCkl pre-build issue
* move TREXIO installation back to .yml file and downgrade to v.1.1.0
* formatting .yml
2021-12-14 10:43:36 +01:00
e45325e25a
Fixing tests
2021-11-25 15:48:53 +01:00
e505f991df
Fixed generated.mk
2021-11-25 15:46:42 +01:00
18a2af8025
Fix tests
2021-11-25 15:29:47 +01:00
0c2ea40593
configure fixed in other directory
2021-11-17 17:41:21 +01:00
970026c9a6
Removed QMCKL_DEVEL=1 in configure
2021-11-01 09:55:51 +01:00
cc4382997a
Improved autoconf scripts
2021-10-28 17:58:15 +02:00
08f13d29b4
Cleaning tangle
2021-10-14 21:39:08 +02:00
4a3a169e03
Less verbose output when tangling
2021-10-14 19:53:00 +02:00
c4467abb28
Merge branch 'master' into trexio
2021-10-14 10:52:35 +02:00
4e36bba278
Fixed distcheck with updated trexio
2021-10-14 10:50:51 +02:00
6afb78429a
Added new test
2021-10-13 10:10:09 +02:00
vijay
ccd179397b
Merge branch 'master' into master
2021-10-11 10:07:59 +02:00
71ad7abb7f
Fixed #40
2021-10-06 10:35:43 +02:00
6d19d416fa
Merge branch 'master' into master
2021-10-06 09:34:45 +02:00
vijay
61751c307f
Merge branch 'master' into ao_mo_vj
2021-09-15 11:21:21 +02:00
v1j4y
eeaee39acd
Removed RETURN blocks from lib to avoid dead code.
2021-09-14 12:05:10 +02:00
v1j4y
ec9d5d23a2
Bug fix for get_value lisp function.
2021-09-14 09:56:31 +02:00
Pablo de Oliveira Castro
7a082a44eb
Merge branch 'master' into master
2021-09-13 08:16:33 +02:00
v1j4y
a41c67b94f
Working on qmckl_dgemm.
2021-09-07 16:36:26 +02:00
Aurelien Delval
5e18523274
Properly comment qmckl_probes
...
Add comment to explicit the use of qmckl_probes and provide a link to
Verificarlo's documentation
2021-08-26 09:50:05 +00:00
Aurelien Delval
26ca2d3907
Modify behaviour of QMCkl probes when VFC_CI is disabled
...
Now, probes witth absolute check and relative checks perform the
verification with the expected/actual value as expected and returns a
boolean to indicate the result.
2021-08-20 15:11:28 +00:00
PurplePachyderm
f59a6385ee
Correctly wrap qmckl_dump_probes in preprocessor guard
2021-08-19 12:47:50 +02:00
vijay
3f4ace0425
Merge branch 'master' into sherman-morrison-woodbury
2021-07-23 15:08:31 +02:00
Aurélien Delval
68dc374422
Merge branch 'master' of https://github.com/TREX-CoE/qmckl into TREX-CoE-master
2021-07-23 12:27:18 +02:00
