Merge pull request #1 from simphony/fix/Dockerfile

fix installation procedure

.env.template

@@ -2,6 +2,9 @@ GITHUB_ACCESS_TOKEN=
 
 BUILD_VERSION=v1.0.0
 
+WRAPPER_DEPS_INSTALL=https://github.com/SCM-NV/pyZacros/archive/refs/tags/v.1.2.zip https://github.com/mbracconi/adaptiveDesignProcedure/archive/refs/tags/v1.4.0.zip
+WRAPPER_DEPS_EXTRA=git+https://github.com/SCM-NV/PLAMS@7661960a9db53249a0b77935dacc8a7668c2489b
+
 CATALYTIC_FOAM_REPO=https://oauth2:${GITHUB_ACCESS_TOKEN}@github.com/MBueschelberger/catalyticFoam_ReaxPro.git
 EIGEN_REPO=https://gitlab.com/libeigen/eigen/-/archive/3.3.9/eigen-3.3.9.tar.gz
 

Dockerfile

@@ -19,11 +19,9 @@ RUN apt-get update && apt-get install -y \
 
 # retrieve build args
 ARG GITHUB_ACCESS_TOKEN
-ARG GITLAB_ACCESS_TOKEN
 ARG EIGEN_REPO
 ARG CATALYTIC_FOAM_REPO
 
-
 # make code base in homedir read-/write-/executable to USER
 RUN chmod -R 0777 /home/openfoam
 # update .profile and add .local/bin to PATH
@@ -46,7 +44,7 @@ COPY .compile mybashrc
 RUN source /opt/openfoam8/etc/bashrc && source mybashrc && ./Allwmake
 
 # add code base
-WORKDIR /home/openfoam/reaxpro_wrappers
+WORKDIR /home/openfoam/simphony-catalytic
 COPY osp osp
 COPY tests tests
 COPY examples examples
@@ -64,12 +62,15 @@ RUN \
 ################################## target: dev ##################################
 from base as develop
 
-WORKDIR /home/openfoam/reaxpro_wrappers
+ARG WRAPPER_DEPS_INSTALL
+ARG WRAPPER_DEPS_EXTRA
+
+WORKDIR /home/openfoam/simphony-catalytic
 
 # # install deps for pytests
 RUN pip install --upgrade pip
-RUN pip install osp-core
-RUN pip install .[dev,pre_commit,tests]
+RUN pip install osp-core $WRAPPER_DEPS_INSTALL
+RUN pip install .[dev,pre_commit,tests] $WRAPPER_DEPS_EXTRA
 
 # go /app dir
 WORKDIR /app
@@ -82,10 +83,13 @@ RUN chown openfoam:openfoam /tmp
 
 from base as production
 
-WORKDIR /home/openfoam/reaxpro_wrappers
+ARG WRAPPER_DEPS_INSTALL
+ARG WRAPPER_DEPS_EXTRA
+
+WORKDIR /home/openfoam/simphony-catalytic
 USER openfoam
 
 # # install wrappers and their python-dependencies
 RUN pip install --upgrade pip
-RUN pip install osp-core
-RUN pip install .
+RUN pip install osp-core $WRAPPER_DEPS_INSTALL
+RUN pip install . $WRAPPER_DEPS_EXTRA

README.md

@@ -30,10 +30,10 @@ More important, make sure that you have the catalyticFOAM-solver installed on yo
 
 ### Python dependencies
 
-First of all, you will need to install OSP-core
+First of all, you will need to install OSP-core, plams, AdaptiveDesignProcedure and pyZacros (all except osp-core are not on PyPI yet unfortunately):
 
 ```shell
-(env) user@computer:~/reaxpro-wrappers$ pip install osp-core
+(env) user@computer:~/reaxpro-wrappers$ pip install osp-core https://github.com/SCM-NV/pyZacros/archive/refs/tags/v.1.2.zip https://github.com/mbracconi/adaptiveDesignProcedure/archive/refs/tags/v1.4.0.zip git+https://github.com/SCM-NV/PLAMS@7661960a9db53249a0b77935dacc8a7668c2489b
 ```
 
 Then, install the wrapper. Simply type:

docker-compose.dev.yml

@@ -7,14 +7,14 @@ services:
       context: "."
       args:
         - GITHUB_ACCESS_TOKEN=$GITHUB_ACCESS_TOKEN
-        - GITLAB_ACCESS_TOKEN=$GITLAB_ACCESS_TOKEN
         - CATALYTIC_FOAM_REPO=$CATALYTIC_FOAM_REPO
         - EIGEN_REPO=$EIGEN_REPO
+        - WRAPPER_DEPS_EXTRA=$WRAPPER_DEPS_EXTRA
+        - WRAPPER_DEPS_INSTALL=$WRAPPER_DEPS_INSTALL
       target: "${DOCKER_BUILD_TARGET:-develop}"
     tty: True
     entrypoint: /bin/bash
     environment:
-      GITLAB_ACCESS_TOKEN: ${GITLAB_ACCESS_TOKEN}
       REAXPRO_MINIO_ENDPOINT: minio:9000
       REAXPRO_MINIO_USER: ${REAXPRO_MINIO_USER}
       REAXPRO_MINIO_PASSWORD: ${REAXPRO_MINIO_PASSWORD}

setup.cfg

@@ -27,7 +27,7 @@ install_requires =
     parsimonious
     arcp>=0.2.1
     minio>=7.1.15
-    reaxpro-wrappers>=1.6.1
+    reaxpro-wrappers>=1.6.2
 python_requires = >3.7, <3.11
 include_package_data = True
 package_dir =