mirror of
https://github.com/TREX-CoE/qmckl.git
synced 2024-12-23 04:44:03 +01:00
54 lines
1.7 KiB
Markdown
54 lines
1.7 KiB
Markdown
# QMCkl: Quantum Monte Carlo Kernel Library
|
||
|
||
|
||
|
||
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](https://github.com/TREX-CoE/qmckl/blob/master/org/qmckl.org)
|
||
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
|
||
```
|
||
|
||
------------------------------
|
||
|
||
|
||
[TREX: Targeting Real Chemical Accuracy at the Exascale](https://trex-coe.eu) 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.
|
||
|