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WIP: update api for python module, drop python2 #777

Merged
merged 13 commits into from
Nov 11, 2022
Merged

WIP: update api for python module, drop python2 #777

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23e6fbd
drop python2 support
simonpintarelli Nov 4, 2022
e644973
compiles
simonpintarelli Nov 4, 2022
eb03ec5
format
simonpintarelli Nov 4, 2022
6a624bf
try to build python module
toxa81 Nov 10, 2022
5697c35
fixes
toxa81 Nov 10, 2022
58f1dd1
add python dependencies and switch to cuda-11.4
toxa81 Nov 11, 2022
a36f3db
fixes
toxa81 Nov 11, 2022
858c6d3
add python example
toxa81 Nov 11, 2022
6da2260
add Si.json
toxa81 Nov 11, 2022
72d7397
Merge branch 'update/python-module' of github.com:electronic-structur…
simonpintarelli Nov 11, 2022
14a96bd
python_module: overload function for add_atom(label, list)
simonpintarelli Nov 11, 2022
a24d80f
python example: print result, add missing var
simonpintarelli Nov 11, 2022
c253e2a
tweak the accuracy
toxa81 Nov 11, 2022
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add python dependencies and switch to cuda-11.4
  • Loading branch information
@toxa81
toxa81 committed Nov 11, 2022
commit 58f1dd11f2dd8883e185fe3691d114b6ea9f05a2
29 changes: 15 additions & 14 deletions ci/dockerfiles/Dockerfile
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Original file line number Diff line number Diff line change
@@ -1,4 +1,4 @@
FROM nvidia/cuda:11.2.2-devel-ubuntu20.04
FROM nvidia/cuda:11.4.2-devel-ubuntu20.04

ENV DEBIAN_FRONTEND=noninteractive \
PATH="$PATH:/spack/bin"
Expand All @@ -17,15 +17,15 @@ RUN apt-get install -y gcc g++ gfortran clang git make unzip \
patchelf

# install CMake
RUN wget https://github.com/Kitware/CMake/releases/download/v3.24.1/cmake-3.24.1-linux-x86_64.tar.gz -O cmake.tar.gz && \
RUN wget https://github.com/Kitware/CMake/releases/download/v3.24.3/cmake-3.24.3-linux-x86_64.tar.gz -O cmake.tar.gz && \
tar zxvf cmake.tar.gz --strip-components=1 -C /usr

# get latest version of spack
RUN git clone https://github.com/spack/spack.git

# find gcc and clang compilers
RUN /spack/bin/spack compiler find
RUN /spack/bin/spack external find --all
RUN spack compiler find
RUN spack external find --all

# install yq (utility to manipulate the yaml files)
RUN wget -qO /usr/local/bin/yq https://github.com/mikefarah/yq/releases/latest/download/yq_linux_386 && chmod a+x /usr/local/bin/yq
Expand All @@ -37,24 +37,25 @@ RUN yq -i '.compilers[0].compiler.paths.f77 = "/usr/bin/gfortran"' /root/.spack/
yq -i '.compilers[1].compiler.paths.fc = "/usr/bin/gfortran"' /root/.spack/linux/compilers.yaml

# create GCC build env.
RUN /spack/bin/spack env create --with-view /sirius-install gcc-build-env
RUN spack env create --with-view /sirius-install gcc-build-env

ENV SPEC_GCC="sirius@develop %gcc build_type=Release +scalapack +vdwxc +fortran +tests +nlcglib +elpa +magma +cuda cuda_arch=60 ^openblas ^mpich@3.3.2 ^nlcglib +cuda +wrapper cuda_arch=60 ^kokkos +wrapper cuda_arch=60 ^spfft+single_precision ^magma+cuda cuda_arch=60 target=x86_64"
ENV SPEC_GCC="sirius@develop %gcc build_type=Release +python +scalapack +vdwxc +fortran +tests +nlcglib +elpa +magma +cuda cuda_arch=60 ^openblas ^mpich@3.3.2 ^nlcglib +cuda +wrapper cuda_arch=60 ^kokkos +wrapper cuda_arch=60 ^spfft+single_precision ^magma+cuda cuda_arch=60 target=x86_64"

RUN /spack/bin/spack -e gcc-build-env spec $SPEC_GCC
# show spec.
RUN spack -e gcc-build-env spec $SPEC_GCC

RUN /spack/bin/spack -e gcc-build-env install --fail-fast --only=dependencies $SPEC_GCC
RUN spack -e gcc-build-env add $SPEC_GCC

RUN spack -e gcc-build-env install --fail-fast --only=dependencies

# create clang build env.
RUN /spack/bin/spack env create clang-build-env
RUN spack env create clang-build-env

ENV SPEC_CLANG="sirius@develop %clang build_type=Release +tests ^openblas ^mpich ~fortran ^spfft+single_precision target=x86_64"

RUN /spack/bin/spack -e clang-build-env spec $SPEC_CLANG
RUN spack -e clang-build-env spec $SPEC_CLANG

# install all packages; don't reuse from gcc
RUN /spack/bin/spack -e clang-build-env install --fresh --fail-fast --only=dependencies $SPEC_CLANG
RUN spack -e clang-build-env add $SPEC_CLANG
RUN spack -e clang-build-env install --fresh --fail-fast --only=dependencies

#WORKDIR /root
#
#ENTRYPOINT ["bash", "-l"]