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263 Commits

Author SHA1 Message Date
Aurélien Delval
145f4fba40
Add the qmckl_probes interface (#2)
* 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.

* Start work on the vfc tests config file and on a probes wrapper

The goal in the next few commits is to make the integration of
vfc_probes even easier by using a wrapper to vfc_probe dedicated to
qmckl. This will make it easier to create a call to vfc_probe that can be
ignored if VFC_CI is not defined in the preprocessor. Once this is done,
the integration will be completed by trying to create an actual workflow
to automatically build the library and execute CI tests.

* Moved qmckl_probes out of src

As of now, qmckl_probes have been moved to tools, and can be built via a
bash script. This approach seems to make more sense, as this should not
be a part of the library itself, but an additional tool to test it.

* Functional Makefile setup to enable qmckl_probes

The current setup builds qmck_probes by adding it to the main QMckl
libray (by adding it to the libtool sources). The Fortran interface's
module still need to be compiled separately.

TODO : Clean the build setup, improve integration in qmckl_tests and
update tests in qmckl_ao with the new syntax.

* New probes syntax in AO tests

* Clean the probes/Makefile setup

The Fortran module is now built a the same time than the main library.
The commit also adds a few fixes in the tests and probes wrapper.

Co-authored-by: Anthony Scemama <scemama@irsamc.ups-tlse.fr>
2021-07-23 12:01:14 +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
e329d0a125 Merge branch 'master' of github.com:TREX-CoE/qmckl 2021-06-23 23:59:47 +02:00
2627368c54 Added Fortran interfaces 2021-06-23 23:58:28 +02:00
569b78666e Added Fortran interfaces 2021-06-23 23:44:20 +02:00
efd32bcfe8
Merge pull request #18 from v1j4y/rescaled_deriv_vj
Derivatives for two body Jastrow
2021-06-23 09:10:16 +02:00
vijay gopal chilkuri
5a9f6da803 Renamed nucleus_kappa to rescale_factor_kappa after merge. #17 2021-06-23 11:22:02 +05:30
vijay
4c3479d1bd
Merge branch 'master' into rescaled_deriv_vj 2021-06-23 06:10:50 +05:30
6b2c188475 Computation of shells 2021-06-22 23:33:09 +02:00
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
e192c7329c Merge branch 'master' of github.com:TREX-CoE/qmckl 2021-06-21 11:21:34 +02:00
ddeb5f82f4
Update README.md 2021-06-21 11:20:34 +02:00
50c42b2106 Killed 'main' branch 2021-06-21 11:19:24 +02:00
Pablo de Oliveira Castro
599afb0e41
Fix broken documentation link 2021-06-21 11:18:52 +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
eb09d47bc0 Fixing Actions 2021-06-03 01:50:51 +02:00
d88ade486b Clean cppcheck 2021-06-03 01:48:26 +02:00
36293d892e Clean configure 2021-06-03 01:32:50 +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
cb70c1f568 Created a function to provide the derivative functions along with Doc. #17 2021-06-01 13:01:14 +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
d29f3a039b
Merge pull request #16 from v1j4y/rescaled_vj
Rescaled Distances
2021-05-26 11:41:13 +02:00
vijay gopal chilkuri
86634c373e Changed doc for rescaled distances. #15 2021-05-26 14:22:52 +05:30
vijay gopal chilkuri
7924600602 Extended error arg list to 20 and restored nuclear charge test. #15 2021-05-26 14:21:11 +05:30
vijay gopal chilkuri
937d7aa9eb Merge branch 'rescaled_vj' of https://github.com/v1j4y/qmckl into rescaled_vj 2021-05-26 14:09:44 +05:30
vijay gopal chilkuri
1208ddd73b Added checks for LDB and LDC in qmckl_distance. #15 2021-05-26 14:08:09 +05:30
440c7317e9
Merge branch 'master' into rescaled_vj 2021-05-26 10:03:59 +02:00
vijay gopal chilkuri
43197f390a Changed variable kappa etc to rescaled_factor_kappa. #15 2021-05-26 13:32:48 +05:30
80c218f0aa Typo 2021-05-26 10:02:23 +02:00
388fd1974f Update README 2021-05-26 10:01:33 +02:00
vijay gopal chilkuri
2e955f230d Fixed distances_rescaled. #15 2021-05-26 13:19:31 +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
vijay gopal chilkuri
f416799623 Completed tests for qmckl_error and added expression for rescaled distances. #15 2021-05-26 09:36:38 +05:30
vijay gopal chilkuri
e3a08947bd Working on rescaled distances. #15 2021-05-25 17:48:25 +05:30
vijay gopal chilkuri
8fc3aa9330 Added test for qmckl_set_error and qmckl_get_error. #15 2021-05-25 17:16:21 +05:30
vijay gopal chilkuri
7c7a166bb8 Added test for qmckl_est_error. #15 2021-05-25 13:34:33 +05:30
vijay gopal chilkuri
97e74c6c3f Working on tests for QMCKL_ERROR. #15 2021-05-25 13:29:37 +05:30
vijay gopal chilkuri
9479ec51ff Fixed typo in qmckl.org and added a rule to use Python3 in init.el. #15 2021-05-25 13:07:24 +05:30