1
0
mirror of https://github.com/TREX-CoE/qmckl.git synced 2024-07-01 08:56:29 +02:00
Commit Graph

70 Commits

Author SHA1 Message Date
vijay
cf9c3c0e3d
Merge branch 'master' into jastrow_vj 2021-07-08 10:10:13 +05:30
3ac753cc0a Debugging AOs 2021-07-08 01:25:09 +02:00
Aurélien Delval
d0eb207404
Integration of Verificarlo CI tests (#1)
* comment

* Update distance test code

The distance test has been updated to the latest version, with a first attempt at using vfc_probes inside it

* Functional implementation of vfc_probes in the distance tests

This commit has the first functional vfc_ci tests. Verificarlo tests
should be written over the existing tests, and they can be enabled with
the following configure command:

QMCKL_DEVEL=1 ./configure --prefix=$PWD/_install --enable-maintainer-mode --enable-vfc_ci CC="verificarlo-f -Mpreprocess -D VFC_CI" FC="verificarlo-f -Mpreprocess -D VFC_CI" --host=x86_64

The --enable-vfc_ci flag will trigger the linking of the vfc_ci
library. Moreover, as of now, the "-Mpreprocess" and "-D VFC_CI" flags
have to be specified directly here. There is probably an appropriate
macro to place those flags into but I couldn't find it yet, and could
only manage to build the tests this way.

When the VFC_CI preprocessor is defined, somme additional code to
register and export the test probes can be executed (see
qmckl_distance.org).

As of now, the tests are built as normal, even though they are expected
to fail :

make all
make check

From there, the test_qmckl_distance (and potentially the others)
executable can be called at will. This will typically be done
automatically by vfc_ci, but one could manually execute the executable
by defining the following env variables :

VFC_PROBES_OUTPUT="test.csv" VFC_BACKENDS="libinterflop_ieee.so"

depending on the export file and the Verificarlo backend to be used.

The next steps will be to define more tests such as this one, and to
integrate them into a Verificarlo CI workflow (by writing a
vfc_tests_config.json file and using the automatic CI setup
command).

* Error in FOrtran interface fixed

* Added missing Fortran interfaces

* Modify distance test and install process integration

All probes are now ignored using only the preprocessor (instead
of checking for a facultative argument) in the distance test.
Moreover,preprocessing can now be enabled correctly using FCFLAGS
(the issue seemed to come from the order of the arguments passed
to gfortran/verificarlo-f with the preprocessor arg having to come
first).

* Add vfc_probes to AO tests

vfc_probes have been added to qmckl_ao.org in the same way as
qmckl_distance.org, which means that it can be enabled or disabled at
compile time using the --enable-vfc_ci option.

qmckl_distance.org has been slightly modified with a better indentation,
and configure.ac now adds the "-D VFC_CI" flag to CFLAGS when vfc_ci is
enabled.

Co-authored-by: Anthony Scemama <scemama@irsamc.ups-tlse.fr>
2021-07-07 13:42:42 +02:00
vijay
9b5c14b284
Merge branch 'master' into jastrow_vj 2021-07-05 18:34:38 +05:30
04ed140e85 Added missing Fortran interfaces 2021-06-27 15:48:46 +02:00
f005f587e7 Error in FOrtran interface fixed 2021-06-25 17:37:45 +02:00
vijay gopal chilkuri
7bac20bfae Check if electron is provided in provide shell vgl. 2021-06-25 07:48:54 +05:30
bd86faf1a6 Merge branch 'master' of github.com:TREX-CoE/qmckl 2021-06-24 00:18:24 +02:00
616815b9b4 comment 2021-06-24 00:18:19 +02:00
2627368c54 Added Fortran interfaces 2021-06-23 23:58:28 +02:00
6b2c188475 Computation of shells 2021-06-22 23:33:09 +02:00
0db9c6009d Ideas for improvement 2021-06-14 12:53:38 +02:00
4bcb9b980c Implemented AO primitives 2021-06-10 23:54:39 +02:00
4ae5517641 Working on AOs 2021-06-10 00:10:19 +02:00
8090edc771 Fix AO tests 2021-06-03 22:34:23 +02:00
58cd3f009d Added test data for ch3clbrf 2021-06-03 18:26:00 +02:00
36293d892e Clean configure 2021-06-03 01:32:50 +02:00
ee9e3c5b55 Removed need for munit 2021-05-11 16:47:22 +02:00
d4711206f0 Introduced qmckl.h in org files 2021-05-11 13:57:23 +02:00
c61556ef77 Working on automake 2021-05-11 11:45:49 +02:00