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28 Commits

Author SHA1 Message Date
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 gopal chilkuri
5a9f6da803 Renamed nucleus_kappa to rescale_factor_kappa after merge. #17 2021-06-23 11:22:02 +05:30
f8cb4d5ec4
Merge branch 'master' into rescaled_deriv_vj 2021-06-22 22:45:13 +02:00
vijay gopal chilkuri
2ef767faaf Fixed format in context definition for electrons. #17 2021-06-22 21:05:18 +05:30
vijay gopal chilkuri
1bbded3153 Added doc for en distances. #17 2021-06-22 18:28:42 +05:30
vijay gopal chilkuri
fc8cb4a5a8 Added proper tests for ee and en rescaled distances. #17 2021-06-22 18:26:05 +05:30
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
vijay gopal chilkuri
45670c83d6 Improved doc. #17 2021-06-01 13:45:09 +05:30
vijay gopal chilkuri
e802e8d8f2 Added en_distance_rescaled derivatives vs e. #17 2021-06-01 13:43:13 +05:30
vijay gopal chilkuri
b2995f3073 Fixed typo in org block header. #17 2021-06-01 13:27:38 +05:30
vijay gopal chilkuri
55d749f5c6 First a function to take the derivative vs e coords. #17 2021-06-01 13:00:26 +05:30
vijay gopal chilkuri
59f284d765 Added variables and doc for derivatives of ee_distance_rescaled. #17 2021-06-01 10:31:26 +05:30
vijay gopal chilkuri
43197f390a Changed variable kappa etc to rescaled_factor_kappa. #15 2021-05-26 13:32:48 +05:30
vijay gopal chilkuri
7f9117434d Finished adding all rescaled distances. Need to add tests. #15 2021-05-26 13:03:54 +05:30
vijay gopal chilkuri
c02d8871d8 Function to calculate rescaled distances for elec-nucl. #15 2021-05-26 12:52:28 +05:30
vijay gopal chilkuri
ef51934c7c Added kappa (distance rescale factor) to electron and nucleus structs along with tests. #15 2021-05-26 11:59:03 +05:30
2bbef647f5 No bugs with Clang static analyzer 2021-05-19 22:49:32 +02:00
bbb6fac5db Added cppcheck 2021-05-19 01:49:41 +02:00
16595f898b Fixed Makefile 2021-05-19 01:35:34 +02:00
1504330500 Added 'N' and 'T' in coord 2021-05-19 00:28:56 +02:00
d78890e31b Added eN distances 2021-05-18 12:32:28 +02:00
f2b109e14b Added nucleus 2021-05-16 01:31:08 +02:00
0fea378698 Improve electron module 2021-05-15 23:19:13 +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