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Quip minimal image #1

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7985ddb
minimal docker file with PyPI install of quippy
stenczelt Jun 21, 2021
29fc78f
CI: build for quip minimal image
stenczelt Jun 21, 2021
c825bd4
fixup! CI: build for quip minimal image
stenczelt Jun 21, 2021
401f2f1
CI: github build setup for full three image quip docker
stenczelt Jun 21, 2021
02c68e9
CI: rename action
stenczelt Jun 21, 2021
338ed07
CI: push minimal image to docker hub
stenczelt Jun 21, 2021
a1fda70
CI: push updates
stenczelt Jun 21, 2021
6b131be
fixup! CI: push updates
stenczelt Jun 21, 2021
f60d717
CI: caching in minimal image
stenczelt Jun 21, 2021
fd82193
CI: caching and push in three stage QUIP image as well
stenczelt Jun 21, 2021
91b1e2c
add entrypoint to minimal image
stenczelt Jun 21, 2021
6899264
add [email protected]
casv2 Jun 21, 2021
0dd7325
removed the minimal image, that is built by the quippy-wheels repo now
stenczelt Jun 21, 2021
7a95b00
fixing THE TYPOS that caused the quip and quip-gap images to be quip-…
stenczelt Jun 25, 2021
846be6d
don't install f90wrap from source
stenczelt Jun 26, 2021
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38 changes: 38 additions & 0 deletions .github/workflows/quip-full.yml
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Original file line number Diff line number Diff line change
@@ -0,0 +1,38 @@
name: Build full three stage QUIP image

on: [ push ]

jobs:

build:

runs-on: ubuntu-latest

steps:
- uses: actions/checkout@v2

- name: Log in to Docker Hub
uses: docker/login-action@v1
with:
username: ${{ secrets.DOCKER_USERNAME }}
password: ${{ secrets.DOCKER_PASSWORD }}

# Pull the latest version of the image
# in order to use unchanged layers
- name: pull last version of image
run: docker pull libatomsquip/quip:latest || true

- name: Build quip-base
run: |
docker build --tag libatomsquip/quip-base:latest --cache-from libatomsquip/quip quip-base
docker push libatomsquip/quip-base:latest

- name: Build quip-gap
run: |
docker build --tag libatomsquip/quip-gap:latest --cache-from libatomsquip/quip quip-gap
docker push libatomsquip/quip-gap:latest

- name: Build quip
run: |
docker build --tag libatomsquip/quip:latest --cache-from libatomsquip/quip quip
docker push libatomsquip/quip:latest
2 changes: 1 addition & 1 deletion quip-base/Dockerfile
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Expand Up @@ -133,7 +133,7 @@ RUN mkdir -p ${JULIA_PATH} \
RUN julia -e 'using Pkg;Pkg.REPLMode.pkgstr("registry add https://github.com/JuliaRegistries/General.git")'
RUN julia -e 'using Pkg;Pkg.REPLMode.pkgstr("registry add https://github.com/JuliaMolSim/MolSim.git")'

RUN julia -e 'using Pkg;Pkg.REPLMode.pkgstr("add ACE"); using ACE'
RUN julia -e 'using Pkg;Pkg.REPLMode.pkgstr("add ACE@0.8.4"); using ACE'
RUN julia -e 'using Pkg;Pkg.REPLMode.pkgstr("add JuLIP"); using JuLIP'
RUN julia -e 'using Pkg;Pkg.REPLMode.pkgstr("add ASE"); using ASE'
RUN julia -e 'using Pkg;Pkg.REPLMode.pkgstr("add IPFitting"); using IPFitting'
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4 changes: 1 addition & 3 deletions quip-gap/Dockerfile
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Expand Up @@ -32,11 +32,9 @@ RUN make libquip > /dev/null \
ENV QUIP_ARCH linux_x86_64_gfortran_openmp
ADD Makefile.inc build/${QUIP_ARCH}/Makefile.inc

RUN pip install src/f90wrap

RUN make \
&& make install \
&& make install-quippy
&& make install-quippy


#################################################################################
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