diff --git a/.github/CODEOWNERS b/.github/CODEOWNERS
index 87f3dd1f22..aa3b27a513 100644
--- a/.github/CODEOWNERS
+++ b/.github/CODEOWNERS
@@ -115,6 +115,7 @@ src/min*                  @sjplimp @stanmoore1
 # tools
 tools/msi2lmp/*       @akohlmey
 tools/emacs/*         @HaoZeke
+tools/singularity/*   @akohlmey @rbberger
 
 # cmake
 cmake/*               @junghans @rbberger
diff --git a/tools/singularity/README.md b/tools/singularity/README.md
index abef8b2886..7374beb898 100644
--- a/tools/singularity/README.md
+++ b/tools/singularity/README.md
@@ -48,7 +48,6 @@ make
 | ------------------------------ | ---------------------------------------------- |
 | centos7.def                    | CentOS 7.x with EPEL enabled, no LaTeX         |
 | centos8.def                    | CentOS 8.x with EPEL enabled                   |
-| fedora30_mingw.def             | Fedora 30 with MinGW cross-compiler toolchain  |
 | fedora32_mingw.def             | Fedora 32 with MinGW cross-compiler toolchain  |
 | ubuntu16.04.def                | Ubuntu 16.04LTS with MPI == OpenMPI, no LaTeX  |
 | ubuntu18.04.def                | Ubuntu 18.04LTS with MPI == OpenMPI            |
@@ -57,3 +56,4 @@ make
 | ubuntu18.04_nvidia.def         | Ubuntu 18.04LTS with Nvidia CUDA 10.2 toolkit  |
 | ubuntu18.04_intel_opencl.def   | Ubuntu 18.04LTS with Intel OpenCL runtime      |
 | ubuntu20.04.def                | Ubuntu 20.04LTS with MPI == OpenMPI            |
+| ------------------------------ | ---------------------------------------------- |
diff --git a/tools/singularity/centos7.def b/tools/singularity/centos7.def
index b273610065..0051f4cee2 100644
--- a/tools/singularity/centos7.def
+++ b/tools/singularity/centos7.def
@@ -11,9 +11,18 @@ From: centos:7
             hdf5-devel python36-virtualenv python36-pip python-pip \
             netcdf-devel netcdf-cxx-devel netcdf-mpich-devel netcdf-openmpi-devel \
             python-virtualenv fftw-devel voro++-devel eigen3-devel gsl-devel openblas-devel enchant \
-            blas-devel lapack-devel
+            blas-devel lapack-devel libyaml-devel
         yum clean all
 
+        # set custom prompt indicating the container name
+        CUSTOM_PROMPT_ENV=/.singularity.d/env/99-zz_custom_prompt.sh
+        cat >$CUSTOM_PROMPT_ENV <<EOF
+#!/bin/bash
+PS1="[centos7:\u@\h] \W> "
+EOF
+        chmod 755 $CUSTOM_PROMPT_ENV
+
+
 %environment
         LC_ALL=C
         export LC_ALL
@@ -36,6 +45,11 @@ From: centos:7
         # load MPI by default
         . /etc/profile
         module load mpi
+        # restrict OpenMPI to shared memory comm by default
+        OMPI_MCA_btl="sm,self"
+        # do not warn about unused components as this messes up testing
+        OMPI_MCA_btl_base_warn_component_unused="0"
+        export OMPI_MCA_btl OMPI_MCA_btl_base_warn_component_unused
 
 %labels
         Author akohlmey, rbberger
diff --git a/tools/singularity/centos8.def b/tools/singularity/centos8.def
index d35aafe845..75162a17af 100644
--- a/tools/singularity/centos8.def
+++ b/tools/singularity/centos8.def
@@ -10,15 +10,24 @@ From: centos:8
                eigen3-devel openblas-devel libpng-devel libjpeg-devel platform-python-devel \
                openmpi-devel mpich-devel fftw-devel voro++-devel gsl-devel hdf5-devel \
                netcdf-devel netcdf-cxx-devel netcdf-mpich-devel netcdf-openmpi-devel \
-               enchant python3-virtualenv doxygen \
+               enchant python3-virtualenv doxygen diffutils \
                texlive-latex-fonts texlive-pslatex texlive-collection-latexrecommended \
                texlive-latex texlive-latexconfig doxygen-latex texlive-collection-latex \
                texlive-latex-bin texlive-lualatex-math texlive-fncychap texlive-tabulary \
                texlive-framed texlive-wrapfig texlive-upquote texlive-capt-of \
                texlive-needspace texlive-titlesec texlive-anysize texlive-dvipng \
-               blas-devel lapack-devel
+               blas-devel lapack-devel libyaml-devel
         dnf clean all
 
+        # set custom prompt indicating the container name
+        CUSTOM_PROMPT_ENV=/.singularity.d/env/99-zz_custom_prompt.sh
+        cat >$CUSTOM_PROMPT_ENV <<EOF
+#!/bin/bash
+PS1="[centos8:\u@\h] \W> "
+EOF
+        chmod 755 $CUSTOM_PROMPT_ENV
+
+
 %environment
         LC_ALL=C
         export LC_ALL
@@ -41,6 +50,11 @@ From: centos:8
         # load MPI by default
         . /etc/profile
         module load mpi
+        # restrict OpenMPI to shared memory comm by default
+        OMPI_MCA_btl="sm,self"
+        # do not warn about unused components as this messes up testing
+        OMPI_MCA_btl_base_warn_component_unused="0"
+        export OMPI_MCA_btl OMPI_MCA_btl_base_warn_component_unused
 
 %labels
         Author akohlmey, rbberger
diff --git a/tools/singularity/fedora30_mingw.def b/tools/singularity/fedora30_mingw.def
deleted file mode 100644
index d61fe34cf7..0000000000
--- a/tools/singularity/fedora30_mingw.def
+++ /dev/null
@@ -1,65 +0,0 @@
-BootStrap: docker
-From: fedora:30
-
-%post
-        dnf -y update
-        dnf -y install vim-enhanced git file make cmake patch which file Lmod \
-               ninja-build clang libomp-devel libubsan libasan libtsan \
-               dos2unix findutils rsync python-devel libjpeg-devel libpng-devel \
-               ccache gcc-c++ gcc-gfortran gdb valgrind eigen3-devel openblas-devel \
-               openmpi-devel mpich-devel fftw-devel voro++-devel gsl-devel hdf5-devel \
-               netcdf-devel netcdf-cxx-devel netcdf-mpich-devel netcdf-openmpi-devel \
-               mingw-filesystem-base mingw32-nsis mingw-binutils-generic \
-               mingw32-filesystem mingw32-pkg-config \
-               mingw64-filesystem mingw64-pkg-config \
-               mingw32-crt mingw32-headers mingw32-binutils \
-               mingw64-crt mingw64-headers mingw64-binutils \
-               mingw32-cpp mingw32-gcc mingw32-gcc-gfortran mingw32-gcc-c++ \
-               mingw64-cpp mingw64-gcc mingw64-gcc-gfortran mingw64-gcc-c++ \
-               mingw32-libgomp mingw64-libgomp \
-               mingw32-winpthreads mingw64-winpthreads \
-               mingw32-winpthreads-static mingw64-winpthreads-static \
-               mingw32-eigen3 mingw64-eigen3 \
-               mingw32-libjpeg-turbo mingw64-libjpeg-turbo \
-               mingw32-libjpeg-turbo-static mingw64-libjpeg-turbo-static \
-               mingw32-libpng mingw64-libpng \
-               mingw32-libpng-static mingw64-libpng-static \
-               mingw32-zlib mingw64-zlib \
-               mingw32-zlib-static mingw64-zlib-static \
-               mingw32-expat mingw64-expat \
-               mingw64-expat-static mingw32-expat-static \
-               mingw32-sqlite-static mingw64-sqlite-static \
-               enchant python3-virtualenv doxygen \
-               texlive-latex-fonts texlive-pslatex texlive-collection-latexrecommended \
-               texlive-latex texlive-latexconfig doxygen-latex texlive-collection-latex \
-               texlive-latex-bin texlive-lualatex-math texlive-fncychap texlive-tabulary \
-               texlive-framed texlive-wrapfig texlive-upquote texlive-capt-of \
-               texlive-needspace texlive-titlesec texlive-anysize texlive-dvipng \
-               blas-devel lapack-devel
-        dnf clean all
-
-%environment
-        LC_ALL=C
-        export LC_ALL
-
-        # we need to reset any module variables
-        # inherited from the host.
-        unset __LMOD_REF_COUNT__LMFILES_
-        unset __LMOD_REF_COUNT_PATH
-        unset __LMOD_REF_COUNT_LD_LIBRARY_PATH
-        unset __LMOD_REF_COUNT_MANPATH
-        unset __LMOD_REF_COUNT_MODULEPATH
-        unset __LMOD_REF_COUNT_LOADEDMODULES
-        unset _LMFILES_
-        unset MODULEPATH
-        unset MODULESHOME
-        unset MODULEPATH_ROOT
-        unset LOADEDMODULES
-        unset LMOD_SYSTEM_DEFAULT_MODULES
-
-        # load MPI by default
-        . /etc/profile
-        module load mpi
-
-%labels
-        Author akohlmey, rbberger
diff --git a/tools/singularity/fedora32_mingw.def b/tools/singularity/fedora32_mingw.def
index 736dd64585..5e6d987c92 100644
--- a/tools/singularity/fedora32_mingw.def
+++ b/tools/singularity/fedora32_mingw.def
@@ -4,7 +4,7 @@ From: fedora:32
 %post
         dnf -y update
         dnf -y install vim-enhanced git file make cmake patch which file Lmod \
-               ninja-build clang libomp-devel libubsan libasan libtsan \
+               ninja-build clang libomp-devel libubsan libasan libtsan diffutils \
                dos2unix findutils rsync python-devel libjpeg-devel libpng-devel \
                ccache gcc-c++ gcc-gfortran gdb valgrind eigen3-devel openblas-devel \
                openmpi-devel mpich-devel fftw-devel voro++-devel gsl-devel hdf5-devel \
@@ -35,9 +35,17 @@ From: fedora:32
                texlive-latex-bin texlive-lualatex-math texlive-fncychap texlive-tabulary \
                texlive-framed texlive-wrapfig texlive-upquote texlive-capt-of \
                texlive-needspace texlive-titlesec texlive-anysize texlive-dvipng \
-               blas-devel lapack-devel diffutils
+               blas-devel lapack-devel libyaml-devel
         dnf clean all
 
+        # set custom prompt indicating the container name
+        CUSTOM_PROMPT_ENV=/.singularity.d/env/99-zz_custom_prompt.sh
+        cat >$CUSTOM_PROMPT_ENV <<EOF
+#!/bin/bash
+PS1="[fedora32:\u@\h] \W> "
+EOF
+        chmod 755 $CUSTOM_PROMPT_ENV
+
 %environment
         # we need to reset any module variables
         # inherited from the host.
@@ -57,6 +65,11 @@ From: fedora:32
         # load MPI by default
         . /etc/profile
         module load mpi
+        # restrict OpenMPI to shared memory comm by default
+        OMPI_MCA_btl="sm,self"
+        # do not warn about unused components as this messes up testing
+        OMPI_MCA_btl_base_warn_component_unused="0"
+        export OMPI_MCA_btl OMPI_MCA_btl_base_warn_component_unused
 
 %labels
         Author akohlmey, rbberger
diff --git a/tools/singularity/ubuntu16.04.def b/tools/singularity/ubuntu16.04.def
index ea661cf083..0152c8bf44 100644
--- a/tools/singularity/ubuntu16.04.def
+++ b/tools/singularity/ubuntu16.04.def
@@ -17,9 +17,22 @@ From: ubuntu:16.04
         python3-setuptools python3-virtualenv \
         enchant
 
+        # set custom prompt indicating the container name
+        CUSTOM_PROMPT_ENV=/.singularity.d/env/99-zz_custom_prompt.sh
+        cat >$CUSTOM_PROMPT_ENV <<EOF
+#!/bin/bash
+PS1="[ubuntu16.04:\u@\h] \W> "
+EOF
+        chmod 755 $CUSTOM_PROMPT_ENV
+
 %environment
         LC_ALL=C
         export LC_ALL
+        # restrict OpenMPI to shared memory comm by default
+        OMPI_MCA_btl="sm,self"
+        # do not warn about unused components as this messes up testing
+        OMPI_MCA_btl_base_warn_component_unused="0"
+        export OMPI_MCA_btl OMPI_MCA_btl_base_warn_component_unused
 
 %labels
-        Author akohlmey
+        Author akohlmey, rbberger
diff --git a/tools/singularity/ubuntu18.04.def b/tools/singularity/ubuntu18.04.def
index 5ec5874655..7713c650ca 100644
--- a/tools/singularity/ubuntu18.04.def
+++ b/tools/singularity/ubuntu18.04.def
@@ -37,6 +37,7 @@ From: ubuntu:18.04
         libpng-dev \
         libproj-dev \
         libvtk6-dev \
+        libyaml-dev \
         make \
         mpi-default-bin \
         mpi-default-dev \
@@ -54,6 +55,7 @@ From: ubuntu:18.04
         ssh \
         texlive \
         texlive-latex-recommended \
+        texlive-formats-extra \
         texlive-pictures \
         texlive-publishers \
         texlive-science \
@@ -69,10 +71,23 @@ From: ubuntu:18.04
     # clean cache
     rm -rf /var/lib/apt/lists/*
 
+    # set custom prompt indicating the container name
+    CUSTOM_PROMPT_ENV=/.singularity.d/env/99-zz_custom_prompt.sh
+    cat >$CUSTOM_PROMPT_ENV <<EOF
+#!/bin/bash
+PS1="[ubuntu18.04:\u@\h] \W> "
+EOF
+    chmod 755 $CUSTOM_PROMPT_ENV
+
 %environment
     LC_ALL=C
     export LC_ALL
     export PATH=/usr/lib/ccache:$PATH
+    # restrict OpenMPI to shared memory comm by default
+    OMPI_MCA_btl="sm,self"
+    # do not warn about unused components as this messes up testing
+    OMPI_MCA_btl_base_warn_component_unused="0"
+    export OMPI_MCA_btl OMPI_MCA_btl_base_warn_component_unused
 
 %labels
     Author akohlmey, rbberger
diff --git a/tools/singularity/ubuntu18.04_amd_rocm.def b/tools/singularity/ubuntu18.04_amd_rocm.def
index 630bb42acc..4705739093 100644
--- a/tools/singularity/ubuntu18.04_amd_rocm.def
+++ b/tools/singularity/ubuntu18.04_amd_rocm.def
@@ -77,9 +77,23 @@ From: rocm/dev-ubuntu-18.04
     # clean cache
     rm -rf /var/lib/apt/lists/*
 
+    # set custom prompt indicating the container name
+    CUSTOM_PROMPT_ENV=/.singularity.d/env/99-zz_custom_prompt.sh
+    cat >$CUSTOM_PROMPT_ENV <<EOF
+#!/bin/bash
+PS1="[ubuntu18/rocm:\u@\h] \W> "
+EOF
+    chmod 755 $CUSTOM_PROMPT_ENV
+
+
 %environment
     LC_ALL=C
     export LC_ALL
+    # restrict OpenMPI to shared memory comm by default
+    OMPI_MCA_btl="sm,self"
+    # do not warn about unused components as this messes up testing
+    OMPI_MCA_btl_base_warn_component_unused="0"
+    export OMPI_MCA_btl OMPI_MCA_btl_base_warn_component_unused
 
 %labels
-    Author rbberger
+    Author rbberger, akohlmey
diff --git a/tools/singularity/ubuntu18.04_amd_rocm_cuda.def b/tools/singularity/ubuntu18.04_amd_rocm_cuda.def
deleted file mode 100644
index f0e067ad91..0000000000
--- a/tools/singularity/ubuntu18.04_amd_rocm_cuda.def
+++ /dev/null
@@ -1,38 +0,0 @@
-BootStrap: library
-From: lammps/default/lammps_development:ubuntu18.04_amd_rocm
-
-%environment
-    export PATH=/usr/local/cuda-10.2/bin:${PATH}:/opt/rocm/bin:/opt/rocm/profiler/bin:/opt/rocm/opencl/bin/x86_64
-    export CUDADIR=/usr/local/cuda-10.2
-    export CUDA_PATH=/usr/local/cuda-10.2
-    export LD_LIBRARY_PATH=$LD_LIBRARY_PATH:/usr/local/cuda-10.2/lib64
-    export LIBRARY_PATH=/usr/local/cuda-10.2/lib64/stubs
-
-%post
-    export DEBIAN_FRONTEND=noninteractive
-    wget https://developer.download.nvidia.com/compute/cuda/repos/ubuntu1804/x86_64/cuda-ubuntu1804.pin
-    mv cuda-ubuntu1804.pin /etc/apt/preferences.d/cuda-repository-pin-600
-    apt-key adv --fetch-keys https://developer.download.nvidia.com/compute/cuda/repos/ubuntu1804/x86_64/7fa2af80.pub
-    add-apt-repository "deb http://developer.download.nvidia.com/compute/cuda/repos/ubuntu1804/x86_64/ /"
-    apt-get update
-
-    export CUDA_PKG_VERSION=10.2
-
-    apt-get install -y --no-install-recommends \
-        cuda-libraries-$CUDA_PKG_VERSION \
-        cuda-command-line-tools-$CUDA_PKG_VERSION \
-        cuda-libraries-dev-$CUDA_PKG_VERSION \
-        cuda-minimal-build-$CUDA_PKG_VERSION \
-        cuda-compat-$CUDA_PKG_VERSION \
-        libcublas10 \
-        libcublas-dev
-
-
-    echo "/usr/local/nvidia/lib" >> /etc/ld.so.conf.d/nvidia.conf
-    echo "/usr/local/nvidia/lib64" >> /etc/ld.so.conf.d/nvidia.conf
-
-    # clean cache
-    rm -rf /var/lib/apt/lists/*
-
-%labels
-    Author rbberger
diff --git a/tools/singularity/ubuntu18.04_gpu.def b/tools/singularity/ubuntu18.04_gpu.def
index 861b45dd3c..e55a3522da 100644
--- a/tools/singularity/ubuntu18.04_gpu.def
+++ b/tools/singularity/ubuntu18.04_gpu.def
@@ -104,9 +104,23 @@ From: rocm/dev-ubuntu-18.04
     ln -s /usr/local/cuda-10.2 /usr/local/cuda
     ln -s /usr/local/cuda-10.2/lib64/stubs/libcuda.so /usr/local/cuda-10.2/lib64/stubs/libcuda.so.1
 
+    # set custom prompt indicating the container name
+    CUSTOM_PROMPT_ENV=/.singularity.d/env/99-zz_custom_prompt.sh
+    cat >$CUSTOM_PROMPT_ENV <<EOF
+#!/bin/bash
+PS1="[ubuntu18/gpu:\u@\h] \W> "
+EOF
+    chmod 755 $CUSTOM_PROMPT_ENV
+
+
 %environment
     LC_ALL=C
     export LC_ALL
+    # restrict OpenMPI to shared memory comm by default
+    OMPI_MCA_btl="sm,self"
+    # do not warn about unused components as this messes up testing
+    OMPI_MCA_btl_base_warn_component_unused="0"
+    export OMPI_MCA_btl OMPI_MCA_btl_base_warn_component_unused
 
 %labels
-    Author rbberger
+    Author rbberger, akohlmey
diff --git a/tools/singularity/ubuntu18.04_intel_opencl.def b/tools/singularity/ubuntu18.04_intel_opencl.def
index 6fe6d65149..20239c417e 100644
--- a/tools/singularity/ubuntu18.04_intel_opencl.def
+++ b/tools/singularity/ubuntu18.04_intel_opencl.def
@@ -70,9 +70,23 @@ From: ubuntu:18.04
     # clean cache
     rm -rf /var/lib/apt/lists/*
 
+    # set custom prompt indicating the container name
+    CUSTOM_PROMPT_ENV=/.singularity.d/env/99-zz_custom_prompt.sh
+    cat >$CUSTOM_PROMPT_ENV <<EOF
+#!/bin/bash
+PS1="[ubuntu18/intel:\u@\h] \W> "
+EOF
+    chmod 755 $CUSTOM_PROMPT_ENV
+
+
 %environment
-        LC_ALL=C
-        export LC_ALL
+    LC_ALL=C
+    export LC_ALL
+    # restrict OpenMPI to shared memory comm by default
+    OMPI_MCA_btl="sm,self"
+    # do not warn about unused components as this messes up testing
+    OMPI_MCA_btl_base_warn_component_unused="0"
+    export OMPI_MCA_btl OMPI_MCA_btl_base_warn_component_unused
 
 %labels
-    Author rbberger
+    Author rbberger, akohlmey
diff --git a/tools/singularity/ubuntu18.04_nvidia.def b/tools/singularity/ubuntu18.04_nvidia.def
index a47d4e5ebc..c673f9cd30 100644
--- a/tools/singularity/ubuntu18.04_nvidia.def
+++ b/tools/singularity/ubuntu18.04_nvidia.def
@@ -69,9 +69,23 @@ From: nvidia/cuda:10.2-devel-ubuntu18.04
     # clean cache
     rm -rf /var/lib/apt/lists/*
 
+    # set custom prompt indicating the container name
+    CUSTOM_PROMPT_ENV=/.singularity.d/env/99-zz_custom_prompt.sh
+    cat >$CUSTOM_PROMPT_ENV <<EOF
+#!/bin/bash
+PS1="[ubuntu18/nvidia:\u@\h] \W> "
+EOF
+    chmod 755 $CUSTOM_PROMPT_ENV
+
+
 %environment
-        LC_ALL=C
-        export LC_ALL
+    LC_ALL=C
+    export LC_ALL
+    # restrict OpenMPI to shared memory comm by default
+    OMPI_MCA_btl="sm,self"
+    # do not warn about unused components as this messes up testing
+    OMPI_MCA_btl_base_warn_component_unused="0"
+    export OMPI_MCA_btl OMPI_MCA_btl_base_warn_component_unused
 
 %labels
-    Author rbberger
+    Author rbberger, akohlmey
diff --git a/tools/singularity/ubuntu20.04.def b/tools/singularity/ubuntu20.04.def
index 024debed91..8074dddc8a 100644
--- a/tools/singularity/ubuntu20.04.def
+++ b/tools/singularity/ubuntu20.04.def
@@ -37,6 +37,7 @@ From: ubuntu:20.04
         libpng-dev \
         libproj-dev \
         libvtk6-dev \
+        libyaml-dev \
         make \
         mpi-default-bin \
         mpi-default-dev \
@@ -50,6 +51,7 @@ From: ubuntu:20.04
         ssh \
         texlive \
         texlive-latex-recommended \
+        texlive-formats-extra \
         texlive-pictures \
         texlive-publishers \
         texlive-science \
@@ -65,9 +67,23 @@ From: ubuntu:20.04
     # clean cache
     rm -rf /var/lib/apt/lists/*
 
+    # set custom prompt indicating the container name
+    CUSTOM_PROMPT_ENV=/.singularity.d/env/99-zz_custom_prompt.sh
+    cat >$CUSTOM_PROMPT_ENV <<EOF
+#!/bin/bash
+PS1="[ubuntu20.04:\u@\h] \W> "
+EOF
+    chmod 755 $CUSTOM_PROMPT_ENV
+
+
 %environment
     LC_ALL=C
     export LC_ALL
+    # restrict OpenMPI to shared memory comm by default
+    OMPI_MCA_btl="sm,self"
+    # do not warn about unused components as this messes up testing
+    OMPI_MCA_btl_base_warn_component_unused="0"
+    export OMPI_MCA_btl OMPI_MCA_btl_base_warn_component_unused
 
 %labels
     Author akohlmey, rbberger