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4 changes: 2 additions & 2 deletions .github/workflows/ci-dev.yml
Original file line number Diff line number Diff line change
Expand Up @@ -14,10 +14,10 @@ jobs:
python-version: ["3.12"]

steps:
- uses: actions/checkout@v4
- uses: actions/checkout@v6

- name: Install uv
uses: astral-sh/setup-uv@v6
uses: astral-sh/setup-uv@v7
with:
python-version: ${{ matrix.python-version }}

Expand Down
18 changes: 10 additions & 8 deletions .github/workflows/ci.yml
Original file line number Diff line number Diff line change
Expand Up @@ -12,14 +12,18 @@ jobs:
python-version: ["3.10","3.11","3.12"]

steps:
- uses: actions/checkout@v4
- uses: actions/checkout@v6

- name: Install uv
uses: astral-sh/setup-uv@v6
uses: astral-sh/setup-uv@v7
with:
version: "0.6.2"
python-version: ${{ matrix.python-version }}

- name: Create space in cache
run: |
rm -rf ~/.cache/*
uv cache clean

- name: Install "all" dependencies
run: uv sync --extra all

Expand All @@ -42,6 +46,7 @@ jobs:

- name: Install updated e3nn dependencies
run: |
uv cache clean
uv sync --extra mattersim --extra fairchem --extra sevennet --extra nequip --extra d3
uv pip install --reinstall pynvml
uv pip install fairchem-core[torch-extras] --no-build-isolation
Expand All @@ -55,6 +60,7 @@ jobs:

- name: Install dgl dependencies
run: |
uv cache clean
uv sync --extra mace --extra m3gnet --extra alignn --extra d3
uv pip install --reinstall pynvml

Expand All @@ -64,13 +70,9 @@ jobs:
PYTEST_ADDOPTS: "--durations=0"
run: uv run --no-sync pytest tests/test_{mlip_calculators,single_point,eos}.py

- name: Create space in cache
run: |
rm -rf ~/.cache/*
uv cache clean

- name: Install UMA
run: |
uv cache clean
uv sync --extra uma
uv pip install --reinstall pynvml
uv pip install fairchem-core[torch-extras] --no-build-isolation
Expand Down
89 changes: 87 additions & 2 deletions .github/workflows/docker-jupyter-image.yml
Original file line number Diff line number Diff line change
Expand Up @@ -11,8 +11,50 @@ jobs:
packages: write
contents: read
steps:

# Free space from https://stackoverflow.com/questions/75536771/github-runner-out-of-disk-space-after-building-docker-image
- name: Check disk space
run: df . -h

- name: Free disk space
run: |
sudo docker rmi $(docker image ls -aq) >/dev/null 2>&1 || true
sudo rm -rf \
/usr/share/dotnet /usr/local/lib/android /opt/ghc \
/usr/local/share/powershell /usr/share/swift /usr/local/.ghcup \
/usr/lib/jvm || true
echo "some directories deleted"
sudo apt install aptitude -y >/dev/null 2>&1
sudo aptitude purge aria2 ansible azure-cli shellcheck rpm xorriso zsync \
esl-erlang firefox gfortran google-chrome-stable \
google-cloud-sdk imagemagick \
libmagickcore-dev libmagickwand-dev libmagic-dev ant ant-optional kubectl \
mercurial apt-transport-https mono-complete libmysqlclient \
unixodbc-dev yarn chrpath libssl-dev libxft-dev \
libfreetype6 libfreetype6-dev libfontconfig1 libfontconfig1-dev \
snmp pollinate libpq-dev postgresql-client powershell ruby-full \
sphinxsearch subversion mongodb-org azure-cli microsoft-edge-stable \
temurin-11-jdk temurin-8-jdk temurin-17-jdk temurin-21-jdk \
llvm-16-dev llvm-17-dev llvm-18-dev \
-y -f >/dev/null 2>&1
sudo aptitude purge google-cloud-sdk -f -y >/dev/null 2>&1
sudo aptitude purge microsoft-edge-stable -f -y >/dev/null 2>&1 || true
sudo apt purge microsoft-edge-stable -f -y >/dev/null 2>&1 || true
sudo aptitude purge '~n ^mysql' -f -y >/dev/null 2>&1
sudo aptitude purge '~n ^php' -f -y >/dev/null 2>&1
sudo aptitude purge '~n ^dotnet' -f -y >/dev/null 2>&1
sudo apt-get autoremove -y >/dev/null 2>&1
sudo apt-get autoclean -y >/dev/null 2>&1
echo "some packages purged"

- name: Check disk space
run: |
sudo dpkg-query -Wf '${Installed-Size}\t${Package}\n' | sort -nr | head
df . -h
sudo du /usr/ -hx -d 4 --threshold=1G | sort -hr | head

- name: 'clone the repo'
uses: actions/checkout@v4
uses: actions/checkout@v6
- name: 'login to ghcr'
uses: docker/login-action@v3
with:
Expand All @@ -31,15 +73,58 @@ jobs:
tags: |
ghcr.io/stfc/janus-core/jupyter:amd64-${{ github.sha }}
ghcr.io/stfc/janus-core/jupyter:amd64-latest

build-arm64:
runs-on: ubuntu-24.04-arm
if: github.repository == 'stfc/janus-core'
permissions:
packages: write
contents: read
steps:

# Free space from https://stackoverflow.com/questions/75536771/github-runner-out-of-disk-space-after-building-docker-image
- name: Check disk space
run: df . -h

- name: Free disk space
run: |
sudo docker rmi $(docker image ls -aq) >/dev/null 2>&1 || true
sudo rm -rf \
/usr/share/dotnet /usr/local/lib/android /opt/ghc \
/usr/local/share/powershell /usr/share/swift /usr/local/.ghcup \
/usr/lib/jvm || true
echo "some directories deleted"
sudo apt install aptitude -y >/dev/null 2>&1
sudo aptitude purge aria2 ansible azure-cli shellcheck rpm xorriso zsync \
esl-erlang firefox gfortran google-chrome-stable \
google-cloud-sdk imagemagick \
libmagickcore-dev libmagickwand-dev libmagic-dev ant ant-optional kubectl \
mercurial apt-transport-https mono-complete libmysqlclient \
unixodbc-dev yarn chrpath libssl-dev libxft-dev \
libfreetype6 libfreetype6-dev libfontconfig1 libfontconfig1-dev \
snmp pollinate libpq-dev postgresql-client powershell ruby-full \
sphinxsearch subversion mongodb-org azure-cli microsoft-edge-stable \
temurin-11-jdk temurin-8-jdk temurin-17-jdk temurin-21-jdk \
llvm-16-dev llvm-17-dev llvm-18-dev \
-y -f >/dev/null 2>&1
sudo aptitude purge google-cloud-sdk -f -y >/dev/null 2>&1
sudo aptitude purge microsoft-edge-stable -f -y >/dev/null 2>&1 || true
sudo apt purge microsoft-edge-stable -f -y >/dev/null 2>&1 || true
sudo aptitude purge '~n ^mysql' -f -y >/dev/null 2>&1
sudo aptitude purge '~n ^php' -f -y >/dev/null 2>&1
sudo aptitude purge '~n ^dotnet' -f -y >/dev/null 2>&1
sudo apt-get autoremove -y >/dev/null 2>&1
sudo apt-get autoclean -y >/dev/null 2>&1
echo "some packages purged"

- name: Check disk space
run: |
sudo dpkg-query -Wf '${Installed-Size}\t${Package}\n' | sort -nr | head
df . -h
sudo du /usr/ -hx -d 4 --threshold=1G | sort -hr | head

- name: 'clone the repo'
uses: actions/checkout@v4
uses: actions/checkout@v6
- name: 'login to ghcr'
uses: docker/login-action@v3
with:
Expand Down
46 changes: 45 additions & 1 deletion .github/workflows/docker-marimo-image.yml
Original file line number Diff line number Diff line change
Expand Up @@ -11,8 +11,8 @@ jobs:
packages: write
contents: read
steps:
# free space from https://stackoverflow.com/questions/75536771/github-runner-out-of-disk-space-after-building-docker-image

# Free space from https://stackoverflow.com/questions/75536771/github-runner-out-of-disk-space-after-building-docker-image
- name: Check disk space
run: df . -h

Expand Down Expand Up @@ -52,6 +52,7 @@ jobs:
sudo dpkg-query -Wf '${Installed-Size}\t${Package}\n' | sort -nr | head
df . -h
sudo du /usr/ -hx -d 4 --threshold=1G | sort -hr | head

- name: 'clone the repo'
uses: actions/checkout@v4
- name: 'login to ghcr'
Expand All @@ -72,13 +73,56 @@ jobs:
tags: |
ghcr.io/stfc/janus-core/marimo:amd64-${{ github.sha }}
ghcr.io/stfc/janus-core/marimo:amd64-latest

build-arm64:
runs-on: ubuntu-24.04-arm
if: github.repository == 'stfc/janus-core'
permissions:
packages: write
contents: read
steps:

# Free space from https://stackoverflow.com/questions/75536771/github-runner-out-of-disk-space-after-building-docker-image
- name: Check disk space
run: df . -h

- name: Free disk space
run: |
sudo docker rmi $(docker image ls -aq) >/dev/null 2>&1 || true
sudo rm -rf \
/usr/share/dotnet /usr/local/lib/android /opt/ghc \
/usr/local/share/powershell /usr/share/swift /usr/local/.ghcup \
/usr/lib/jvm || true
echo "some directories deleted"
sudo apt install aptitude -y >/dev/null 2>&1
sudo aptitude purge aria2 ansible azure-cli shellcheck rpm xorriso zsync \
esl-erlang firefox gfortran google-chrome-stable \
google-cloud-sdk imagemagick \
libmagickcore-dev libmagickwand-dev libmagic-dev ant ant-optional kubectl \
mercurial apt-transport-https mono-complete libmysqlclient \
unixodbc-dev yarn chrpath libssl-dev libxft-dev \
libfreetype6 libfreetype6-dev libfontconfig1 libfontconfig1-dev \
snmp pollinate libpq-dev postgresql-client powershell ruby-full \
sphinxsearch subversion mongodb-org azure-cli microsoft-edge-stable \
temurin-11-jdk temurin-8-jdk temurin-17-jdk temurin-21-jdk \
llvm-16-dev llvm-17-dev llvm-18-dev \
-y -f >/dev/null 2>&1
sudo aptitude purge google-cloud-sdk -f -y >/dev/null 2>&1
sudo aptitude purge microsoft-edge-stable -f -y >/dev/null 2>&1 || true
sudo apt purge microsoft-edge-stable -f -y >/dev/null 2>&1 || true
sudo aptitude purge '~n ^mysql' -f -y >/dev/null 2>&1
sudo aptitude purge '~n ^php' -f -y >/dev/null 2>&1
sudo aptitude purge '~n ^dotnet' -f -y >/dev/null 2>&1
sudo apt-get autoremove -y >/dev/null 2>&1
sudo apt-get autoclean -y >/dev/null 2>&1
echo "some packages purged"

- name: Check disk space
run: |
sudo dpkg-query -Wf '${Installed-Size}\t${Package}\n' | sort -nr | head
df . -h
sudo du /usr/ -hx -d 4 --threshold=1G | sort -hr | head

- name: 'clone the repo'
uses: actions/checkout@v4
- name: 'login to ghcr'
Expand Down
4 changes: 2 additions & 2 deletions .github/workflows/windows.yml
Original file line number Diff line number Diff line change
Expand Up @@ -12,10 +12,10 @@ jobs:
python-version: ["3.10","3.11","3.12"]

steps:
- uses: actions/checkout@v4
- uses: actions/checkout@v6

- name: Install uv
uses: astral-sh/setup-uv@v6
uses: astral-sh/setup-uv@v7
with:
python-version: ${{ matrix.python-version }}
prune-cache: false
Expand Down