What is deal.II-qc?

deal.II-qc is a C++ program library to conduct coarse-grained atomistic simulations using the fully nonlocal quasicontinuum method.

Requirements

In short, deal.II-qc is configured using CMake and as its name suggests it requires deal.II. Requirements to build deal.II-qc can be met with significant ease using a spack environment. Make sure you have spack installed by following the instructions provided here. Using the spack.yaml manifest file:

>> cat ./spack.yaml
# This is a Spack Environment file.
#
# It describes a set of packages to be installed, along with
# configuration settings.
spack:
  # add package specs to the `specs` list
  specs:
  - [email protected]
  - [email protected] +mpi +trilinos ~int64 ~gmsh ~ginkgo ^[email protected]+rol
  - [email protected]
  - numdiff
  - [email protected]
  - [email protected]
  - [email protected]
  concretization: together
  view: true
  packages:
    openmpi:
      version: [4.1.1]

a spack environment named dealiiqc can be created by:

spack env create dealiiqc ./spack.yaml

and do

spack env activate dealiiqc

to activate the environment.

Now that all the dependencies for deal.II-qc are installed, the project can be built using the following commands:

cd /path/to/pull/deal.ii-qc/from/github
git clone https://github.com/ltm-erlangen/deal.ii-qc
cd deal.ii-qc
mkdir _build
cd _bluid
cmake .. -DCMAKE_INSTALL_PREFIX=/path/to/install/deal.ii-qc
make -j 4 && make install

and

ctest

to run the test suite.

License

deal.II-qc is licensed under the LGL v2 or newer.