modified for Singularity on JUSUF (#362)

Dockerfile

@@ -1,26 +1,22 @@
 # -------- base ---------
-FROM buildpack-deps:focal AS base
+FROM buildpack-deps:hirsute AS base
 
 RUN apt-get update && \
     apt-get install -y \
-        wget \
-        python3 \
+        python3-dev \
         python3-numpy \
         python3-scipy \
         python3-matplotlib \
-        python3-yaml \
         python3-pytest \
         python3-pip \
-        python3-h5py \
-        python3-pandas \
-        python3-mpi4py \
         cython3 \
         jupyter \
         ipython3 \
         cmake \
         bison \
         flex \
-        libopenmpi-dev \
+        libmpich-dev \
+	mpich \
         libncurses-dev
 
 RUN update-alternatives --install /usr/bin/python python /usr/bin/python3 10 && \
@@ -34,11 +30,9 @@ RUN update-alternatives --install /usr/bin/python python /usr/bin/python3 10 &&
 # --- install NEURON from source
 # (only way to get builds on arm64/aarch64 hosts working) -------
 RUN cd /opt
-RUN git clone --depth=1 --branch 8.0.0 https://github.com/neuronsimulator/nrn
+RUN git clone --depth=1 -b 8.0.0 https://github.com/neuronsimulator/nrn
 
-RUN cd nrn && \
-    mkdir build && \
-    cd build
+RUN mkdir nrn-bld && cd nrn-bld
 
 # export MPI_LIB_NRN_PATH=$CONDA_PREFIX/lib/libmpicxx.dylib
 # export DYLD_LIBRARY_PATH=$CONDA_PREFIX/lib:$DYLD_LIBRARY_PATH
@@ -49,13 +43,11 @@ RUN cmake -DCMAKE_INSTALL_PREFIX=/usr/local/ \
   -DNRN_ENABLE_MPI=ON \
   ../nrn
 
-RUN make
-RUN make install
-RUN cd src/nrnpython && \
-    python setup.py install
+RUN cmake --build . --parallel 4 --target install && \
+  cd ..
 
 RUN cd
-RUN rm -rf nrn
+RUN rm -rf nrn && rm -rf nrn-bld
 
 
 
@@ -65,3 +57,7 @@ RUN cd LFPy && \
     pip install .
 RUN cd
 RUN rm -rf LFPy
+
+
+# ---install misc using pip
+# RUN pip install pandas