No integration tests for dftb+

[ExpHP]

This one will be a nuisance; a new travis script will be necessary to build dftb+ from source.

[colin-daniels]

The following is a (relatively hacked-together) Dockerfile that will build the dftbplus library if it helps.

FROM python:slim-stretch as build-dftbplus

ARG DFTBPLUS_VERSION=9b980bdaaa187db5f7602f583dd406899a8a8155

RUN set -eux \
    && apt-get update \
    && apt-get install -y --no-install-recommends \
        ca-certificates \
        gcc \
        gfortran \
        git \
        libopenblas-dev \
        make \
        perl \
        wget \
    && mkdir -p /usr/src/dftbplus \
    && cd /usr/src/dftbplus \
    && wget -O dftbplus.tar.gz "https://github.com/dftbplus/dftbplus/archive/${DFTBPLUS_VERSION}.tar.gz" \
    && tar -x --strip-components=1 -f dftbplus.tar.gz \
    && LIB_LAPACK="-lopenblas" \
        OTHERLIBS_C="-lgfortran -lm -lgomp" \
        API_VERSION="$(cat api/mm/API_VERSION)" \
        GIT_VERSION="$(printf "%s" "$(git describe --long | sed 's/\([^-]*-\)g/r\1/;s/-/./g')")" \
    && cp sys/make.x86_64-linux-gnu make.arch \
    && ./utils/get_opt_externals \
    && make BUILD_API=1 LIB_LAPACK="$LIB_LAPACK" OTHERLIBS_C="$OTHERLIBS_C" -j "$(nproc)" api \
    && make INSTALLDIR="/usr/local" install_api \
    && install -Dm644 LICENSE /usr/local/share/licenses/dftbplus/LICENSE \
    && install -Dm644 api/mm/dftbplus.h /usr/local/include/dftbplus.h \
    && install -D _build/external/xmlf90/libxmlf90.a /usr/local/lib/libxmlf90.a \
    && rm "/usr/local/include/"*.mod \
    && mkdir -p /usr/local/lib/pkgconfig \
    && printf "%s\n" \
        "lib_lapack=$LIB_LAPACK" \
        "lib_other_c=$OTHERLIBS_C" \
        "api_version=$API_VERSION" \
        "git_version=$GIT_VERSION" \
        \
        'prefix=/usr/local' \
        'exec_prefix=${prefix}' \
        'libdir=${exec_prefix}/lib' \
        'includedir=${prefix}/include' \
        \
        'Name: DFTB+' \
        'Description: C library for DFTB+, a fast and efficient versatile quantum mechanical simulation software package.' \
        'Version: ${git_version}' \
        'Requires.private:' \
        'Libs: -L${libdir} -ldftb+ -lxmlf90' \
        'Libs.private: ${lib_lapack} ${lib_other_c}' \
        'Cflags: -I${includedir}' \
        > /usr/local/lib/pkgconfig/libdftb+.pc \
	&& ldconfig