Merge branch 'collected-small-fixes' of github.com:rbberger/lammps into collected-small-changes

cmake/CMakeLists.txt

@@ -72,7 +72,7 @@ endif()
 # we require C++11 without extensions
 set(CMAKE_CXX_STANDARD 11)
 set(CMAKE_CXX_STANDARD_REQUIRED ON)
-set(CMAKE_CXX_EXTENSIONS OFF)
+set(CMAKE_CXX_EXTENSIONS OFF CACHE BOOL "Use compiler extensions")
 
 ########################################################################
 # User input options                                                   #

tools/singularity/fedora32_mingw.def

@@ -9,6 +9,7 @@ From: fedora:32
                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 \
+               python3-pyyaml \
                mingw-filesystem-base mingw32-nsis mingw-binutils-generic \
                mingw32-filesystem mingw32-pkg-config \
                mingw64-filesystem mingw64-pkg-config \

tools/singularity/ubuntu18.04_gpu.def

@@ -1,5 +1,5 @@
 BootStrap: docker
-From: rocm/dev-ubuntu-18.04
+From: ubuntu:18.04
 
 %environment
     export PATH=/usr/lib/ccache:/usr/local/cuda-10.2/bin:${PATH}:/opt/rocm/bin:/opt/rocm/profiler/bin:/opt/rocm/opencl/bin/x86_64
@@ -11,6 +11,22 @@ From: rocm/dev-ubuntu-18.04
     export DEBIAN_FRONTEND=noninteractive
     apt-get update
     apt-get upgrade --no-install-recommends -y
+
+    apt-get install -y --no-install-recommends curl libnuma-dev gnupg
+
+    curl -sL http://repo.radeon.com/rocm/apt/debian/rocm.gpg.key | apt-key add -
+    printf "deb [arch=amd64] http://repo.radeon.com/rocm/apt/debian/ xenial main" > /etc/apt/sources.list.d/rocm.list
+
+    apt-get update
+    apt-get install --no-install-recommends -y \
+        kmod \
+        file \
+        sudo \
+        libelf1 \
+        rocm-dev \
+        rocm-libs \
+        build-essential
+
     apt-get install --no-install-recommends -y software-properties-common
     apt-get install --no-install-recommends -y \
         bc \
@@ -57,7 +73,6 @@ From: rocm/dev-ubuntu-18.04
         python3-pkg-resources \
         python3-setuptools \
         python3-virtualenv \
-        rocm-libs \
         rsync \
         ssh \
         vim-nox \
@@ -86,10 +101,10 @@ From: rocm/dev-ubuntu-18.04
         libcublas-dev
 
     export PATH=$PATH:/opt/rocm/bin:/opt/rocm/profiler/bin:/opt/rocm/opencl/bin/x86_64
-    git clone -b master-rocm-3.3 https://github.com/ROCmSoftwarePlatform/hipCUB.git
+    git clone -b master-rocm-3.5 https://github.com/ROCmSoftwarePlatform/hipCUB.git
     mkdir hipCUB/build
     cd hipCUB/build
-    CXX=hcc cmake -D BUILD_TEST=off ..
+    CXX=hipcc cmake -D BUILD_TEST=off ..
     make -j4
     make package
     make install