Updated dockerfiles, and test scripts

Dockerfile_bare

@@ -22,11 +22,16 @@ RUN wget -O miniconda.sh https://repo.anaconda.com/miniconda/Miniconda3-latest-$
 && chmod u+x ./miniconda.sh \
 && ./miniconda.sh -b -p $HOME/miniconda \
 && rm -rf ./miniconda.sh \
-&& echo "$HOME/miniconda/bin/conda init" > ~/.bashrc
+&& echo "" > ~/.bashrc \
+&& $HOME/miniconda/bin/conda init
 
 # Configure conda-forge and mamba.
 RUN source ~/.bashrc \ 
 && conda config --add channels conda-forge && conda config --set channel_priority strict \
 && conda install -y mamba 
 
+
+# Finally set the working directory to home directory. 
+WORKDIR /app
+
 CMD ["/bin/bash"]

Dockerfile_cuda

@@ -5,6 +5,7 @@ FROM krishnaa42342/mamba:bare
 ARG PLATFORM="Linux-x86_64"
 # ARG PLATFORM="MacOSX-arm64"
 # ARG PLATFORM="Linux-ppc64le"
+# Cuda version used is 12.1.
 
 # Shell. 
 ENV SHELL=/bin/bash
@@ -16,6 +17,8 @@ RUN mkdir -p /app
 WORKDIR /app
 
 # Install packages. 
+# packages: numpy, cupy, mpich, mpi4py, pandas, scipy, sympy, scikit-learn, h5py, petsc, petsc4py, slepc, slepc4py
+# matplotlib, seaborn, qt, pyvista, pyvistaqt, fenics-dolfinx, jupyterlab, ase, gpaw, pytorch, pytorch_geometric, e3nn, pymatgen, mp_api. 
 
 RUN source ~/.bashrc \
 && mamba install -y numpy
@@ -53,9 +56,15 @@ RUN source ~/.bashrc \
 RUN source ~/.bashrc \
 && mamba install -y seaborn
 
+RUN source ~/.bashrc \
+&& mamba install -y qt
+
 RUN source ~/.bashrc \
 && pip3 install -q pyvista 
 
+RUN source ~/.bashrc \
+&& pip3 install -q pyvistaqt
+
 RUN source ~/.bashrc \
 && mamba install -y fenics-dolfinx
 
@@ -84,4 +93,7 @@ RUN source ~/.bashrc \
 RUN source ~/.bashrc \
 && pip3 install -q mp_api
 
+# Finally set the working directory to home directory. 
+WORKDIR /app
+
 CMD ["/bin/bash"]

Dockerfile_mpich

@@ -16,6 +16,8 @@ RUN mkdir -p /app
 WORKDIR /app
 
 # Install packages. 
+# packages: numpy, mpich, mpi4py, pandas, scipy, sympy, scikit-learn, h5py, petsc, petsc4py, slepc, slepc4py
+# matplotlib, seaborn, pyqt, pyvista, pyvistaqt, fenics-dolfinx, jupyterlab, ase, gpaw, pytorch, pytorch_geometric, e3nn, pymatgen, mp_api (pip).
 
 RUN source ~/.bashrc \
 && mamba install -y numpy
@@ -50,9 +52,15 @@ RUN source ~/.bashrc \
 RUN source ~/.bashrc \
 && mamba install -y seaborn
 
+RUN source ~/.bashrc \
+&& mamba install -y pyqt
+
 RUN source ~/.bashrc \
 && pip3 install -q pyvista 
 
+RUN source ~/.bashrc \
+&& pip3 install -q pyvistaqt 
+
 RUN source ~/.bashrc \
 && mamba install -y fenics-dolfinx
 
@@ -80,4 +88,7 @@ RUN source ~/.bashrc \
 RUN source ~/.bashrc \
 && pip3 install -q mp_api
 
+# Finally set the working directory to home directory. 
+WORKDIR /app
+
 CMD ["/bin/bash"]

README.md

@@ -3,3 +3,6 @@
 - With mamba alone. Run ./build_bare.sh.
 - With packages over mpich. Run ./build_mpich.sh.
 - With packages over mpich and cuda. Run ./build_cuda.sh.
+
+
+Can also run and stop the images as containers using *run_<>.sh* and *down_<>.sh* scripts. 

build_bare.sh

@@ -1,3 +1,10 @@
 #!/bin/bash
 
-docker buildx build --file=Dockerfile_bare --tag=krishnaa42342/mamba:bare --no-cache ./
+docker compose build mamba-bare-linux-amd64
+# docker compose push mamba-bare-linux-amd64
+
+# docker compose build mamba-bare-linux-arm64
+# docker compose push mamba-bare-linux-amd64
+
+# docker compose build mamba-bare-linux-ppc64le
+# docker compose push mamba-bare-linux-amd64

build_cuda.sh

@@ -1,3 +1,4 @@
 #!/bin/bash
 
-docker buildx build --file=Dockerfile_cuda --tag=krishnaa42342/mamba:cuda --no-cache ./
+docker compose build mamba-cuda-linux-amd64
+# docker compose push mamba-cuda-linux-amd64

build_mpich.sh

@@ -1,3 +1,4 @@
 #!/bin/bash
 
-docker buildx build --file=Dockerfile_mpich --tag=krishnaa42342/mamba:mpich --no-cache ./
+docker compose build mamba-mpich-linux-amd64
+# docker compose push mamba-mpich-linux-amd64

dc_run.yml

@@ -0,0 +1,52 @@
+services:
+  mamba-bare-linux-amd64:
+    image: krishnaa42342/mamba:bare
+    container_name: mamba-bare
+    network_mode: "host"
+    volumes:
+      - "./:/scratch"
+    deploy:
+      resources:
+        reservations:
+          devices:
+            - capabilities: ["gpu"]
+              count: all
+              driver: nvidia
+    environment:
+      DISPLAY: $DISPLAY
+    stdin_open: true
+    tty: true
+  mamba-mpich-linux-amd64:
+    image: krishnaa42342/mamba:mpich
+    container_name: mamba-mpich
+    network_mode: "host"
+    volumes:
+      - "./:/scratch"
+    deploy:
+      resources:
+        reservations:
+          devices:
+            - capabilities: ["gpu"]
+              count: all
+              driver: nvidia
+    environment:
+      DISPLAY: $DISPLAY
+    stdin_open: true
+    tty: true
+  mamba-cuda-linux-amd64:
+    image: krishnaa42342/mamba:cuda
+    container_name: mamba-cuda
+    network_mode: "host"
+    volumes:
+      - "./:/scratch"
+    deploy:
+      resources:
+        reservations:
+          devices:
+            - capabilities: ["gpu"]
+              count: all
+              driver: nvidia
+    environment:
+      DISPLAY: $DISPLAY
+    stdin_open: true
+    tty: true

docker-compose.yml

@@ -0,0 +1,85 @@
+services:
+  mamba-bare-linux-amd64:
+    image: krishnaa42342/mamba:bare
+    build:
+      context: ./
+      dockerfile: ./Dockerfile_bare
+      args:
+        PLATFORM: Linux-x86_64
+      platforms:
+        - linux/amd64
+      # no_cache: true
+  mamba-bare-linux-arm64:
+    image: krishnaa42342/mamba:bare
+    build:
+      context: ./
+      dockerfile: ./Dockerfile_bare
+      args:
+        PLATFORM: Linux-aarch64
+      platforms:
+        - linux/arm64
+  mamba-bare-linux-ppc64le:
+    image: krishnaa42342/mamba:bare
+    build:
+      context: ./
+      dockerfile: ./Dockerfile_bare
+      args:
+        PLATFORM: Linux-ppc64le
+      platforms:
+        - linux/ppc64le
+  mamba-mpich-linux-amd64:
+    image: krishnaa42342/mamba:mpich
+    build:
+      context: ./
+      dockerfile: ./Dockerfile_mpich
+      args:
+        PLATFORM: Linux-x86_64
+      platforms:
+        - linux/amd64
+  mamba-mpich-linux-arm64:
+    image: krishnaa42342/mamba:mpich
+    build:
+      context: ./
+      dockerfile: ./Dockerfile_mpich
+      args:
+        PLATFORM: Linux-aarch64
+      platforms:
+        - linux/arm64
+  mamba-mpich-linux-ppc64le:
+    image: krishnaa42342/mamba:mpich
+    build:
+      context: ./
+      dockerfile: ./Dockerfile_mpich
+      args:
+        PLATFORM: Linux-ppc64le
+      platforms:
+        - linux/ppc64le
+  mamba-cuda-linux-amd64:
+    image: krishnaa42342/mamba:cuda
+    build:
+      context: ./
+      dockerfile: ./Dockerfile_cuda
+      args:
+        PLATFORM: Linux-x86_64
+      platforms:
+        - linux/amd64
+  mamba-cuda-linux-arm64:
+    image: krishnaa42342/mamba:cuda
+    build:
+      context: ./
+      dockerfile: ./Dockerfile_cuda
+      args:
+        PLATFORM: Linux-aarch64
+      platforms:
+        - linux/arm64
+  mamba-cuda-linux-ppc64le:
+    image: krishnaa42342/mamba:cuda
+    build:
+      context: ./
+      dockerfile: ./Dockerfile_cuda
+      args:
+        PLATFORM: Linux-ppc64le
+      platforms:
+        - linux/ppc64le
+
+

down_bare.sh

@@ -0,0 +1,3 @@
+#!/bin/bash
+
+docker compose -f dc_run.yml down mamba-bare-linux-amd64

down_cuda.sh

@@ -0,0 +1,3 @@
+#!/bin/bash
+
+docker compose -f dc_run.yml down mamba-cuda-linux-amd64

down_mpich.sh

@@ -0,0 +1,3 @@
+#!/bin/bash
+
+docker compose -f dc_run.yml down mamba-mpich-linux-amd64

run_bare.sh

@@ -0,0 +1,5 @@
+#!/bin/bash
+
+docker compose -f dc_run.yml up -d mamba-bare-linux-amd64
+
+docker container exec -it mamba-bare /bin/bash

run_cuda.sh

@@ -0,0 +1,5 @@
+#!/bin/bash
+
+docker compose -f dc_run.yml up -d mamba-cuda-linux-amd64
+
+docker container exec -it mamba-cuda /bin/bash

run_mpich.sh

@@ -0,0 +1,5 @@
+#!/bin/bash
+
+docker compose -f dc_run.yml up -d mamba-mpich-linux-amd64
+
+docker container exec -it mamba-mpich /bin/bash