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Update deployment #187

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17 changes: 10 additions & 7 deletions deploy/Dockerfile.bartenderhaddock3
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Original file line number Diff line number Diff line change
@@ -1,15 +1,15 @@
# Dockerfile for bartender web service with haddock3, lightdock executables.
FROM python:3.9-slim-bookworm AS builder
FROM python:3.13-slim-bookworm AS builder
LABEL org.opencontainers.image.source=https://github.com/i-VRESSE/haddock3-webapp/blob/main/deploy/Dockerfile.bartenderhaddock3
LABEL org.opencontainers.image.licenses=Apache-2.0
LABEL org.opencontainers.image.description="bartender web service with haddock3, lightdock executables. Image does contain cns executable, which is free for non-profit users, see https://github.com/haddocking/haddock3/blob/main/DISCLAIMER.md."

ARG HADDOCK3_GHORG=haddocking
ARG HADDOCK3_VERSION=main
ARG BARTENDER_VERSION=v0.5.3
ARG BARTENDER_VERSION=py314
ARG LIGHTDOCK_VERSION=0.9.4
ARG OPENMM_VERSION=8.2.0beta
ARG PDBFIXER_VERSION=1.9
ARG OPENMM_VERSION=8.5.2
ARG PDBFIXER_VERSION=v1.12

COPY --from=ghcr.io/ufoscout/docker-compose-wait:latest /wait /wait

Expand All @@ -30,7 +30,10 @@ ENV PATH=/venv/bin:$PATH

# lightdock ==========================================================================================================

RUN echo cachebust=1 && pip install lightdock==${LIGHTDOCK_VERSION}
# Lightdock is incompatible with python 3.13,
# lightdock/mathutil/cython/cutil.c:3930:27: error: too few arguments to function ‘_PyLong_AsByteArray’
# so disable it
# RUN echo cachebust=1 && pip install lightdock==${LIGHTDOCK_VERSION}

# openmm =============================================================================================================

Expand All @@ -55,7 +58,7 @@ RUN pip install .

# haddock3 ============================================================================================================
WORKDIR /opt/haddock3
RUN echo cachebust=16 && git clone --depth 1 -b ${HADDOCK3_VERSION} https://github.com/${HADDOCK3_GHORG}/haddock3.git .
RUN echo cachebust=17 && git clone --depth 1 -b ${HADDOCK3_VERSION} https://github.com/${HADDOCK3_GHORG}/haddock3.git .
RUN pip install .
# For restraints web service
RUN pip install fastapi uvicorn
Expand All @@ -64,7 +67,7 @@ WORKDIR /
# final image =========================================================================================================

# TODO from ghcr.io/haddocking/haddock3:2024.10.0
FROM python:3.9-slim-bookworm
FROM python:3.13-slim-bookworm

# cns executable installed by haddock3 is linked against libquadmath on linux/amd64 and libgfortran5 on linux/arm64
ARG TARGETPLATFORM
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2 changes: 1 addition & 1 deletion package.json
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@@ -1,7 +1,7 @@
{
"name": "haddock3-webapp",
"private": true,
"version": "0.3.14",
"version": "0.3.15",
"sideEffects": false,
"type": "module",
"scripts": {
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