QE compile with mpif90 from OMPI

Dockerfile

@@ -1,34 +1,41 @@
-FROM build-base-image
+FROM openmpi-builder-image AS openmpi-builder
+FROM lapack-builder-image AS lapack-builder
+
+# As build-machine image, it is not actually a runtime
+# but I do the runtime multi-stage build to minimize the size
+# and for testing the integrity of the openmpi/lapack... static build and move
+FROM build-base-image AS qe-builder
 
 WORKDIR /qe-build
 
-# Compile Lapack
-# TODO: this should be moved to build-machine base image
-ARG LAPACK_VERSION="3.10.1"
+# Copy build toolchains from the builder stage
+COPY --from=openmpi-builder /opt/openmpi /opt/openmpi
+COPY --from=lapack-builder /usr/local/lapack /usr/local/lapack
 
-RUN wget -c -O lapack.tar.gz https://github.com/Reference-LAPACK/lapack/archive/refs/tags/v${LAPACK_VERSION}.tar.gz && \
-    mkdir -p lapack && \
-    tar xf lapack.tar.gz -C lapack --strip-components=1 && \
-    cd lapack && \
-    cp INSTALL/make.inc.gfortran make.inc && \
-    make lapacklib blaslib && \
-    mkdir -p /usr/local/lapack/lib && \
-    cp *.a /usr/local/lapack/lib
+# Set up environment variables for OpenMPI
+ENV PATH="/opt/openmpi/bin:$PATH"
+ENV LD_LIBRARY_PATH="/opt/openmpi/lib:$LD_LIBRARY_PATH"
 
-# Compile QE
+# Compile QE (for test only)
 ARG QE_VERSION
 
 RUN wget -c -O qe.tar.gz https://gitlab.com/QEF/q-e/-/archive/qe-${QE_VERSION}/q-e-qe-${QE_VERSION}.tar.gz && \
     mkdir -p qe && \
     tar xf qe.tar.gz -C qe --strip-components=1 && \
     cd qe && \
     LAPACK_LIBS=/usr/local/lapack/lib/liblapack.a BLAS_LIBS=/usr/local/lapack/lib/librefblas.a ./configure -enable-static && \
-    make -j8 all && \
+    make -j8 pw && \
     make install
 
 
 # Move binaries to a small image to reduce the size
 FROM runtime-base-image
 
-COPY --from=0 /usr/local/bin/* /usr/local/bin/
+COPY --from=qe-builder /usr/local/bin/* /usr/local/bin/
+
+# Require OMPI to run
+COPY --from=openmpi-builder /opt/openmpi /opt/openmpi
 
+# Set up environment variables for OpenMPI
+ENV PATH="/opt/openmpi/bin:$PATH"
+ENV LD_LIBRARY_PATH="/opt/openmpi/lib:$LD_LIBRARY_PATH"

build.json

@@ -1,10 +1,16 @@
 {
     "variable": {
         "BUILD_BASE_IMAGE": {
-            "default": "docker.io/cnts4sci/base-mpich314:0.1.0"
+            "default": "ghcr.io/cnts4sci/bm:edge"
         },
         "RUNTIME_BASE_IMAGE": {
-            "default": "phusion/baseimage:focal-1.2.0"
+            "default": "docker.io/phusion/baseimage:focal-1.2.0"
+        },
+        "OPENMPI_BUILDER": {
+            "default": "ghcr.io/cnts4sci/bm-openmpi:edge"
+        },
+        "LAPACK_BUILDER": {
+            "default": "ghcr.io/cnts4sci/bm-lapack:edge"
         },
         "QE_VERSION": {
             "default": "7.0"

docker-bake.hcl

@@ -1,5 +1,5 @@
 group "default" {
-    targets = ["mpich"]
+    targets = ["qe"]
 }
 
 variable "ORGANIZATION" {
@@ -12,6 +12,12 @@ variable "BULID_BASE_IMAGE" {
 variable "RUNTIME_BASE_IMAGE" {
 }
 
+variable "OPENMPI_BUILDER" {
+}
+
+variable "LAPACK_BUILDER" {
+}
+
 variable "QE_VERSION" {
 }
 
@@ -26,18 +32,21 @@ function "tags" {
   ]
 }
 
-target "mpich-meta" {
+target "qe-meta" {
     tags = tags("quantum-espresso")
 }
 
-target "mpich" {
-    inherits = ["mpich-meta"]
+target "qe" {
+    inherits = ["qe-meta"]
     context = "."
     contexts = {
         build-base-image = "docker-image://${BUILD_BASE_IMAGE}"
         runtime-base-image = "docker-image://${RUNTIME_BASE_IMAGE}"
+        openmpi-builder-image = "docker-image://${OPENMPI_BUILDER}"
+        lapack-builder-image = "docker-image://${LAPACK_BUILDER}"
     }
     args = {
-        "QE_VERSION" = "${QE_VERSION}"
+      "QE_VERSION" = "${QE_VERSION}"
     }
 }
+