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mirror of https://github.com/TREX-CoE/qmckl.git synced 2024-12-23 04:44:03 +01:00
Commit Graph

62 Commits

Author SHA1 Message Date
0c5c2bed41 Moved qmckl_f.F90 into include 2022-12-09 11:19:26 +01:00
2fdc4ea432 Added qmckl.h to make source 2022-12-09 11:12:27 +01:00
Tommaso Gorni
4022f1050d Added make source target to generate source code only 2022-11-30 16:23:34 +01:00
245220211b configure --without-python 2022-10-13 15:49:45 +02:00
0035feb989 Moved fortran source in include 2022-10-07 14:33:27 +02:00
5c62bc1c71 Added --disable-doc to configure 2022-09-28 17:52:33 +02:00
578bca9d52 Patch pip install in the Makefile 2022-08-22 13:11:53 +02:00
v1j4y
3d4649d7d8 Fix for compatibility with python3. 2022-08-08 17:22:14 +02:00
9d64ff74e1 Add Guix manifest to the distribution 2022-07-28 14:48:57 +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
49e535feb9 Moved python in Makefile.am 2022-06-29 10:34:26 +02:00
0e3c325cce Fix compilation issues for non-standard prefix 2022-05-04 17:26:38 +02:00
7651d19f22 Out of source build of python 2022-05-04 16:41:16 +02:00
c69513cdc5 Fix Makefile 2022-05-04 15:43:50 +02:00
9c38d7914c Fix CI 2022-05-04 15:29:35 +02:00
0ea5405004 Add SWIG and pyqmckl ingredients for Autotools 2022-05-03 16:48:27 +02:00
c73a2aff3c Fix missing LDFLAGS 2022-05-02 16:38:40 +02:00
78a05b15f8 Small fix in Makefile 2022-02-18 01:54:41 +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
c4635e9296 Added qmckl_point 2022-01-20 01:50:54 +01:00
f7ce203db7 Fix makefiles 2022-01-08 16:04:04 +01:00
1539a40dfe Fix directory problem in Makefile 2022-01-08 15:18:38 +01:00
3b1acf08ca Changed datadir intp docdir 2022-01-08 15:12:30 +01:00
1b24d12fbb Fixed install in Makefile 2022-01-07 14:22:23 +01:00
dc814dd34e Moved the Shermann-Morrison tests out of org-mode 2021-11-25 15:16:55 +01:00
0c2ea40593 configure fixed in other directory 2021-11-17 17:41:21 +01:00
65495eb896 Improve configure 2021-11-09 18:59:46 +01:00
cc4382997a Improved autoconf scripts 2021-10-28 17:58:15 +02:00
2587a046de Fixed #48 2021-10-14 21:40:14 +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
Aurelien Delval
c32d7fb5ee Move qmckl_probes mod file to another CLEADIST statement 2021-08-30 11:25:16 +00:00
Aurélien Delval
e750b72010 Minor dependency fix to Makefile.am 2021-08-27 14:06:28 +02:00
Aurélien Delval
b57ea3f1a6 Link libvfc_probes and libvfc_probes_f when CI support enabled
Those 2 libraries used to be linked in an IF statement of the
Makefile.am when the support for Verificarlo CI was enabled. This seemed
to have beeb removed accidentally when merging changes from the main repository.
2021-07-27 11:23:30 +02:00
Aurélien Delval
66a35e2fc0 Fix Makefile.am and change probes name 2021-07-25 15:36:14 +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
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
vijay gopal chilkuri
a94c6a598a Fixed issue with tests header. Reinstated Jastrow tests. #22 2021-07-06 20:37:08 +05:30
d88ade486b Clean cppcheck 2021-06-03 01:48:26 +02:00
36293d892e Clean configure 2021-06-03 01:32:50 +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
20a5ec4cc3 Fix error on MacOS 2021-05-13 00:02:13 +02:00
60875bf3fa Fix dist 2021-05-12 23:18:22 +02:00
0ae0f68d01 Python script to build makefiles 2021-05-12 23:16:09 +02:00