Getting Started
Table of Contents
1. Download the code
You can download the CC4S code by typing
git clone https://gitlab.cc4s.org/cc4s/cc4s.git
This will create a new folder named ./cc4s/ where the complete source code will be downloaded.
2. Compilation
Building the CC4S binary is done in two steps.
In the first step, the external libraries employed by CC4S need to be built. This is done by typing
make CONFIG=<config> extern
in the main directory.
In the second step, the CC4S code is built. This is done by typing
make CONFIG=<config>
in the main directory.
Depending on the available set of compilers and MPI libraries, you can choose any configuration that is currently available in the ./etc/config/
folder.
Building the code using the Intel compiler and Intel MPI library is done by typing
make CONFIG=icc-mkl-impi extern make CONFIG=icc-mkl-impi
in the main directory.
3. Running tests
3.1. Quick start
You can test your CC4S binary for a set of test systems.
The script test/testis.py is used to run all the tests
and fetch the data dependencies.
After having built your binary with the configuration
<CONFIG>, you can run the tests like
make -C test run CONFIG=<CONFIG> CC4S_RUN='mpirun -np 48 ${CC4S_PATH}'
You can also run the post-processing step of the tests separately by doing
make -C test check CONFIG=<CONFIG> CC4S_RUN='mpirun -np 48 ${CC4S_PATH}'
3.1.1. Python Dependencies
Please note that testis.py depends on python3.3 or newer.
In order to run the check phase, it is also necessary
to have the pyyaml python package installed.
You can install the package locally by issuing the command
pip3 install --user pyyaml
or globally by
sudo pip3 install pyyaml
If you are not able to install pyyaml on your own, please contact
your system administrator.
3.2. Test failed, what now?
If a test failed, you can go to the directory of the test that failed with the current configuration as this is printed in the output of the failing test.
For every compiler configuration there will be a different
sub-directory in the test directory.
In it, a series of linked files can be found that are used
to run the binary.
Importantly, also a link to the used binary should be found there,
Cc4s, so that you can enter the test directory and rerun
the test with
mpirun -np <number-of-processes> ./Cc4s
3.3. Running additional tests
Every test in cc4s has some tags assigned to it.
By default, when a user tests the code, only the
tests tagged essential will be run.
You can however change this by defining the environment
variable TAGS by issuing the make command, i.e.,
in the case that you want to run the tests
tagged as essential and ccsd, you can issue
the following command
make -C test CONFIG=<CONFIG> run TAGS="essential ccsd"
3.4. Fetching data in network-constrained environments
Some tests depend on dependencies such as coulomb integrals
coming from various quantum chemical codes in different
repositories scattered across the internet.
testis.py downloads this data automatically, as you might
have seen in its output.
If however your cluster does not allow internet requests
for security reasons, you can prefetch the test data
and then scp it to the respective cluster.
In the root directory you can issue the make command
make -C test data
This command downloads in test/testis-store the necessary
data for the tests.
You can then copy this folder to the required computer
scp -r test/testis-store user@remote-computer:path/to/cc4s/test/