TREX/qmckl
1
0
Fork 0
mirror of https://github.com/TREX-CoE/qmckl.git synced 2024-06-30 00:44:52 +02:00
Code Issues Projects Releases Wiki Activity
378 Commits 16 Branches 9 Tags 86 MiB
Python 72.1%
C 22.1%
M4 2.5%
CSS 1%
Shell 0.7%
Other 1.6%
eb8d75c247
Go to file
Aurélien Delval eb8d75c247 Add accuracy target in distance and AO probes 
The target has been set to 1d.-14 (or epsilon), because this was the value already
used in the tests. However this might not be the best choice with the
non-deterministic backend, so it might be necessary to adjust it in the
future.

Also, the expectedValue argument has been set to 0 since it is not used.
(the tests checks have already been written anyway)
2021-07-27 15:50:33 +02:00
.github/workflows Create symbolic link to /usr/lib/python3 instead of alias 2021-07-26 08:26:15 +02:00
include Delete config.h.in~ 2021-07-26 09:31:06 +02:00
m4 Added configure scripts 2021-05-07 12:47:56 +02:00
man Add doc in dist, and text doc 2021-04-21 12:44:03 +02:00
org Add accuracy target in distance and AO probes 2021-07-27 15:50:33 +02:00
pkgconfig Clean configure 2021-06-03 01:32:50 +02:00
share Delete htmlize.el 2021-07-26 09:31:38 +02:00
src Cleaning 2021-05-12 02:20:39 +02:00
to_be_processed Added a to_be_processes directory 2020-10-31 19:01:26 +01:00
tools Merge branch 'master' of https://github.com/TREX-CoE/qmckl into TREX-CoE-master 2021-07-23 12:27:18 +02:00
.gitignore Add the qmckl_probes interface (#2) 2021-07-23 12:01:14 +02:00
AUTHORS Automake working 2021-05-10 23:56:26 +02:00
autogen.sh Python script to build makefiles 2021-05-12 23:16:09 +02:00
ChangeLog Automake working 2021-05-10 23:56:26 +02:00
ci_install.sh Add the qmckl_probes interface (#2) 2021-07-23 12:01:14 +02:00
configure.ac Merge branch 'master' of https://github.com/TREX-CoE/qmckl into TREX-CoE-master 2021-07-23 12:27:18 +02:00
COPYING Working on automake 2021-05-11 11:45:49 +02:00
INSTALL Automake working 2021-05-10 23:56:26 +02:00
LICENSE Initial commit 2020-10-13 15:08:11 +02:00
Makefile.am Link libvfc_probes and libvfc_probes_f when CI support enabled 2021-07-27 11:23:30 +02:00
NEWS Automake working 2021-05-10 23:56:26 +02:00
README Working on automake 2021-05-11 11:45:49 +02:00
README.md Update README.md 2021-06-21 11:20:34 +02:00
TODO.org Error handling 2021-03-05 03:45:30 +01:00
vfc_tests_config.json Add the qmckl_probes interface (#2) 2021-07-23 12:01:14 +02:00

README.md

QMCkl: Quantum Monte Carlo Kernel Library

Build Status

The domain of quantum chemistry needs a library in which the main kernels of Quantum Monte Carlo (QMC) methods are implemented. In the library proposed in this project, we expose the main algorithms in a simple language and provide a standard API and tests to enable the development of high-performance QMCkl implementations taking advantage of modern hardware.

See the source code to read the documentation.

To clone the repository, use:

git clone https://github.com/TREX-CoE/qmckl.git

Installation

The simplest way to obtain the source files of QMCkl is to download a source distribution. This particular repository is for maintainers, who write the kernels in org-mode files and produce the source code and the documentation from these files.

For maintainers

./autogen.sh
QMCKL_DEVEL=1 ./configure --prefix=$PWD/_install --enable-silent-rules --enable-maintainer-mode

make
make check

For users

Obtain a source distribution and run

./configure 
make
make check
sudo make install
sudo make installcheck

European flag TREX: Targeting Real Chemical Accuracy at the Exascale project has received funding from the European Union’s Horizon 2020 - Research and Innovation program - under grant agreement no. 952165. The content of this document does not represent the opinion of the European Union, and the European Union is not responsible for any use that might be made of such content.