comphy-lab · pull · Mar 10, 2026 · Mar 10, 2026 · Mar 10, 2026 · Mar 10, 2026
diff --git a/cmake/Modules/Documentation.cmake b/cmake/Modules/Documentation.cmake
@@ -66,21 +66,21 @@ if(BUILD_DOC)
   endif()
 
   set(MATHJAX_URL "https://github.com/mathjax/MathJax/archive/3.2.2.tar.gz" CACHE STRING "URL for MathJax tarball")
-  set(MATHJAX_MD5 "08dd6ef33ca08870220d9aade2a62845" CACHE STRING "MD5 checksum of MathJax tarball")
+  set(MATHJAX_SHA256 "4206b9645a97f431018d0b6c4021c98607d49ba4dc129f4f2ecce675e2fcba11" CACHE STRING "SHA256 checksum of MathJax tarball")
   mark_as_advanced(MATHJAX_URL)
   GetFallbackURL(MATHJAX_URL MATHJAX_FALLBACK)
 
   # download mathjax distribution and unpack to folder "mathjax"
   if(NOT EXISTS ${DOC_BUILD_STATIC_DIR}/mathjax/es5)
     if(EXISTS ${CMAKE_CURRENT_BINARY_DIR}/mathjax.tar.gz)
-      file(MD5 ${CMAKE_CURRENT_BINARY_DIR}/mathjax.tar.gz DL_MD5)
+      file(SHA256 ${CMAKE_CURRENT_BINARY_DIR}/mathjax.tar.gz DL_SHA256)
     endif()
-    if(NOT "${DL_MD5}" STREQUAL "${MATHJAX_MD5}")
+    if(NOT "${DL_SHA256}" STREQUAL "${MATHJAX_SHA256}")
       file(DOWNLOAD ${MATHJAX_URL} "${CMAKE_CURRENT_BINARY_DIR}/mathjax.tar.gz" STATUS DL_STATUS SHOW_PROGRESS)
-      file(MD5 ${CMAKE_CURRENT_BINARY_DIR}/mathjax.tar.gz DL_MD5)
-      if((NOT DL_STATUS EQUAL 0) OR (NOT "${DL_MD5}" STREQUAL "${MATHJAX_MD5}"))
+      file(SHA256 ${CMAKE_CURRENT_BINARY_DIR}/mathjax.tar.gz DL_SHA256)
+      if((NOT DL_STATUS EQUAL 0) OR (NOT "${DL_SHA256}" STREQUAL "${MATHJAX_SHA256}"))
         message(WARNING "Download from primary URL ${MATHJAX_URL} failed\nTrying fallback URL ${MATHJAX_FALLBACK}")
-        file(DOWNLOAD ${MATHJAX_FALLBACK} ${CMAKE_BINARY_DIR}/libpace.tar.gz EXPECTED_HASH MD5=${MATHJAX_MD5} SHOW_PROGRESS)
+        file(DOWNLOAD ${MATHJAX_FALLBACK} ${CMAKE_BINARY_DIR}/mathjax.tar.gz EXPECTED_HASH SHA256=${MATHJAX_SHA256} SHOW_PROGRESS)
       endif()
     else()
       message(STATUS "Using already downloaded archive ${CMAKE_BINARY_DIR}/libpace.tar.gz")

diff --git a/cmake/Modules/ExternalCMakeProject.cmake b/cmake/Modules/ExternalCMakeProject.cmake
@@ -10,17 +10,17 @@ function(ExternalCMakeProject target url hash basedir cmakedir cmakefile)
   get_filename_component(archive ${url} NAME)
   file(MAKE_DIRECTORY ${CMAKE_BINARY_DIR}/_deps/src)
   if(EXISTS ${CMAKE_BINARY_DIR}/_deps/${archive})
-    file(MD5 ${CMAKE_BINARY_DIR}/_deps/${archive} DL_MD5)
+    file(SHA256 ${CMAKE_BINARY_DIR}/_deps/${archive} DL_SHA256)
   endif()
-  if(NOT "${DL_MD5}" STREQUAL "${hash}")
+  if(NOT "${DL_SHA256}" STREQUAL "${hash}")
     message(STATUS "Downloading ${url}")
     file(DOWNLOAD ${url} ${CMAKE_BINARY_DIR}/_deps/${archive} STATUS DL_STATUS SHOW_PROGRESS)
-    file(MD5 ${CMAKE_BINARY_DIR}/_deps/${archive} DL_MD5)
-    if((NOT DL_STATUS EQUAL 0) OR (NOT "${DL_MD5}" STREQUAL "${hash}"))
+    file(SHA256 ${CMAKE_BINARY_DIR}/_deps/${archive} DL_SHA256)
+    if((NOT DL_STATUS EQUAL 0) OR (NOT "${DL_SHA256}" STREQUAL "${hash}"))
       set(${target}_URL ${url})
       GetFallbackURL(${target}_URL fallback)
       message(WARNING "Download from primary URL ${url} failed\nTrying fallback URL ${fallback}")
-      file(DOWNLOAD ${fallback} ${CMAKE_BINARY_DIR}/_deps/${archive} EXPECTED_HASH MD5=${hash} SHOW_PROGRESS)
+      file(DOWNLOAD ${fallback} ${CMAKE_BINARY_DIR}/_deps/${archive} EXPECTED_HASH SHA256=${hash} SHOW_PROGRESS)
     endif()
   else()
     message(STATUS "Using already downloaded archive ${CMAKE_BINARY_DIR}/_deps/${archive}")

diff --git a/cmake/Modules/LAMMPSInterfacePlugin.cmake b/cmake/Modules/LAMMPSInterfacePlugin.cmake
@@ -149,15 +149,15 @@ if(BUILD_MPI)
   if((CMAKE_SYSTEM_NAME STREQUAL "Windows") AND CMAKE_CROSSCOMPILING)
     message(STATUS "Downloading and configuring MS-MPI 10.1 for Windows cross-compilation")
     set(MPICH2_WIN64_DEVEL_URL "${LAMMPS_THIRDPARTY_URL}/msmpi-win64-devel.tar.gz" CACHE STRING "URL for MS-MPI (win64) tarball")
-    set(MPICH2_WIN64_DEVEL_MD5 "86314daf1bffb809f1fcbefb8a547490" CACHE STRING "MD5 checksum of MS-MPI (win64) tarball")
+    set(MPICH2_WIN64_DEVEL_SHA256 "939f5bad74311a84839196ca9140549189ef00785b0ef8e94ad6a180014ccb7f" CACHE STRING "SHA256 checksum of MS-MPI (win64) tarball")
     mark_as_advanced(MPICH2_WIN64_DEVEL_URL)
-    mark_as_advanced(MPICH2_WIN64_DEVEL_MD5)
+    mark_as_advanced(MPICH2_WIN64_DEVEL_SHA256)
 
     include(ExternalProject)
     if(CMAKE_SYSTEM_PROCESSOR STREQUAL "x86_64")
       ExternalProject_Add(mpi4win_build
         URL     ${MPICH2_WIN64_DEVEL_URL}
-        URL_MD5 ${MPICH2_WIN64_DEVEL_MD5}
+        URL_HASH SHA256=${MPICH2_WIN64_DEVEL_SHA256}
         CONFIGURE_COMMAND "" BUILD_COMMAND "" INSTALL_COMMAND ""
         BUILD_BYPRODUCTS <SOURCE_DIR>/lib/libmsmpi.a)
     else()

diff --git a/cmake/Modules/LAMMPSUtils.cmake b/cmake/Modules/LAMMPSUtils.cmake
@@ -152,13 +152,13 @@ function(FetchPotentials pkgfolder potfolder)
         string(SUBSTRING ${line} 0 ${blank} pot)
         string(SUBSTRING ${line} ${plusone} -1 sum)
         if(EXISTS "${LAMMPS_POTENTIALS_DIR}/${pot}")
-          file(MD5 "${LAMMPS_POTENTIALS_DIR}/${pot}" oldsum)
+          file(SHA256 "${LAMMPS_POTENTIALS_DIR}/${pot}" oldsum)
         endif()
         if(NOT sum STREQUAL oldsum)
           message(STATUS "Downloading external potential ${pot} from ${LAMMPS_POTENTIALS_URL}")
           string(RANDOM LENGTH 10 TMP_EXT)
           file(DOWNLOAD "${LAMMPS_POTENTIALS_URL}/${pot}.${sum}" "${CMAKE_BINARY_DIR}/${pot}.${TMP_EXT}"
-            EXPECTED_HASH MD5=${sum} SHOW_PROGRESS)
+            EXPECTED_HASH SHA256=${sum} SHOW_PROGRESS)
           file(COPY "${CMAKE_BINARY_DIR}/${pot}.${TMP_EXT}" DESTINATION "${LAMMPS_POTENTIALS_DIR}")
           file(RENAME "${LAMMPS_POTENTIALS_DIR}/${pot}.${TMP_EXT}" "${LAMMPS_POTENTIALS_DIR}/${pot}")
         endif()

diff --git a/cmake/Modules/MPI4WIN.cmake b/cmake/Modules/MPI4WIN.cmake
@@ -1,15 +1,15 @@
 # set-up MS-MPI library for Windows with MinGW compatibility
 message(STATUS "Downloading and configuring MS-MPI 10.1 for Windows cross-compilation")
 set(MPICH2_WIN64_DEVEL_URL "${LAMMPS_THIRDPARTY_URL}/msmpi-win64-devel.tar.gz" CACHE STRING "URL for MS-MPI (win64) tarball")
-set(MPICH2_WIN64_DEVEL_MD5 "86314daf1bffb809f1fcbefb8a547490" CACHE STRING "MD5 checksum of MS-MPI (win64) tarball")
+set(MPICH2_WIN64_DEVEL_SHA256 "939f5bad74311a84839196ca9140549189ef00785b0ef8e94ad6a180014ccb7f" CACHE STRING "SHA256 checksum of MS-MPI (win64) tarball")
 mark_as_advanced(MPICH2_WIN64_DEVEL_URL)
-mark_as_advanced(MPICH2_WIN64_DEVEL_MD5)
+mark_as_advanced(MPICH2_WIN64_DEVEL_SHA256)
 
 include(ExternalProject)
 if(CMAKE_SYSTEM_PROCESSOR STREQUAL "x86_64")
   ExternalProject_Add(mpi4win_build
     URL     ${MPICH2_WIN64_DEVEL_URL}
-    URL_MD5 ${MPICH2_WIN64_DEVEL_MD5}
+    URL_HASH SHA256=${MPICH2_WIN64_DEVEL_SHA256}
     CONFIGURE_COMMAND "" BUILD_COMMAND "" INSTALL_COMMAND ""
     BUILD_BYPRODUCTS <SOURCE_DIR>/lib/libmsmpi.a)
 else()

diff --git a/cmake/Modules/OpenCLLoader.cmake b/cmake/Modules/OpenCLLoader.cmake
@@ -1,10 +1,10 @@
 message(STATUS "Downloading and building OpenCL loader library")
 set(OPENCL_LOADER_URL "${LAMMPS_THIRDPARTY_URL}/opencl-loader-2024.05.09.tar.gz" CACHE STRING "URL for OpenCL loader tarball")
-set(OPENCL_LOADER_MD5 "e7796826b21c059224fabe997e0f2075" CACHE STRING "MD5 checksum of OpenCL loader tarball")
+set(OPENCL_LOADER_SHA256 "e33f78a92bbacc2c8639cb2f00b347b4715c8b57aaac2c14dc2cd86e836cfd34" CACHE STRING "SHA256 checksum of OpenCL loader tarball")
 mark_as_advanced(OPENCL_LOADER_URL)
-mark_as_advanced(OPENCL_LOADER_MD5)
+mark_as_advanced(OPENCL_LOADER_SHA256)
 
 set(INSTALL_LIBOPENCL OFF CACHE BOOL "" FORCE)
 include(ExternalCMakeProject)
-ExternalCMakeProject(opencl_loader ${OPENCL_LOADER_URL} ${OPENCL_LOADER_MD5} opencl-loader . "")
+ExternalCMakeProject(opencl_loader ${OPENCL_LOADER_URL} ${OPENCL_LOADER_SHA256} opencl-loader . "")
 
diff --git a/cmake/Modules/Packages/GPU.cmake b/cmake/Modules/Packages/GPU.cmake
@@ -438,16 +438,16 @@ elseif(GPU_API STREQUAL "HIP")
         message(STATUS "CUB download requested")
         # TODO: test update to current version 1.17.2
         set(CUB_URL "https://github.com/nvidia/cub/archive/1.12.0.tar.gz" CACHE STRING "URL for CUB tarball")
-        set(CUB_MD5 "1cf595beacafff104700921bac8519f3" CACHE STRING "MD5 checksum of CUB tarball")
+        set(CUB_SHA256 "3b03d0cbc9549606fbeda69a920562eb563836346b39014c79dfd024165ee549" CACHE STRING "SHA256 checksum of CUB tarball")
         mark_as_advanced(CUB_URL)
-        mark_as_advanced(CUB_MD5)
+        mark_as_advanced(CUB_SHA256)
         GetFallbackURL(CUB_URL CUB_FALLBACK)
 
         include(ExternalProject)
 
         ExternalProject_Add(CUB
           URL     ${CUB_URL} ${CUB_FALLBACK}
-          URL_MD5 ${CUB_MD5}
+          URL_HASH SHA256=${CUB_SHA256}
           PREFIX "${CMAKE_CURRENT_BINARY_DIR}"
           CONFIGURE_COMMAND ""
           BUILD_COMMAND ""

diff --git a/cmake/Modules/Packages/KIM.cmake b/cmake/Modules/Packages/KIM.cmake
@@ -43,12 +43,12 @@ if(DOWNLOAD_KIM)
   enable_language(C)
   enable_language(Fortran)
   set(KIM_URL "https://s3.openkim.org/kim-api/kim-api-2.4.2.txz" CACHE STRING "URL for KIM tarball")
-  set(KIM_MD5 "bd51faa7edfaab437047aea0c25a5dfb" CACHE STRING "MD5 checksum of KIM tarball")
+  set(KIM_SHA256 "1710bd6ceaea093062e000d2308719c51cc0a2d2def1bdcb0a03df8ed867b11f" CACHE STRING "SHA256 checksum of KIM tarball")
   mark_as_advanced(KIM_URL)
-  mark_as_advanced(KIM_MD5)
+  mark_as_advanced(KIM_SHA256)
   ExternalProject_Add(kim_build
     URL     ${KIM_URL}
-    URL_MD5 ${KIM_MD5}
+    URL_HASH SHA256=${KIM_SHA256}
     BINARY_DIR build
     CMAKE_ARGS ${CMAKE_REQUEST_PIC}
                -DCMAKE_C_COMPILER=${CMAKE_C_COMPILER}

diff --git a/cmake/Modules/Packages/KOKKOS.cmake b/cmake/Modules/Packages/KOKKOS.cmake
@@ -94,14 +94,14 @@ if(DOWNLOAD_KOKKOS)
   list(APPEND KOKKOS_LIB_BUILD_ARGS "-DCMAKE_TOOLCHAIN_FILE=${CMAKE_TOOLCHAIN_FILE}")
   include(ExternalProject)
   set(KOKKOS_URL "https://github.com/kokkos/kokkos/archive/5.0.2.tar.gz" CACHE STRING "URL for KOKKOS tarball")
-  set(KOKKOS_MD5 "65fe6964753ecd3c77120283d107d053" CACHE STRING "MD5 checksum of KOKKOS tarball")
+  set(KOKKOS_SHA256 "d826f2e0bf1bc3515b4887e3a2594c7fb7a2b5b005dd8798242a8fd1953a9a21" CACHE STRING "SHA256 checksum of KOKKOS tarball")
   mark_as_advanced(KOKKOS_URL)
-  mark_as_advanced(KOKKOS_MD5)
+  mark_as_advanced(KOKKOS_SHA256)
   GetFallbackURL(KOKKOS_URL KOKKOS_FALLBACK)
 
   ExternalProject_Add(kokkos_build
     URL     ${KOKKOS_URL} ${KOKKOS_FALLBACK}
-    URL_MD5 ${KOKKOS_MD5}
+    URL_HASH SHA256=${KOKKOS_SHA256}
     CMAKE_ARGS ${KOKKOS_LIB_BUILD_ARGS}
     BUILD_BYPRODUCTS <INSTALL_DIR>/lib/libkokkoscore.a <INSTALL_DIR>/lib/libkokkoscontainers.a
   )

diff --git a/cmake/Modules/Packages/MACHDYN.cmake b/cmake/Modules/Packages/MACHDYN.cmake
@@ -9,13 +9,13 @@ if(DOWNLOAD_EIGEN3)
   message(STATUS "Eigen3 download requested - we will build our own")
 
   set(EIGEN3_URL "${LAMMPS_THIRDPARTY_URL}/eigen-3.4.0.tar.gz" CACHE STRING "URL for Eigen3 tarball")
-  set(EIGEN3_MD5 "4c527a9171d71a72a9d4186e65bea559" CACHE STRING "MD5 checksum of Eigen3 tarball")
+  set(EIGEN3_SHA256 "8586084f71f9bde545ee7fa6d00288b264a2b7ac3607b974e54d13e7162c1c72" CACHE STRING "SHA256 checksum of Eigen3 tarball")
   mark_as_advanced(EIGEN3_URL)
-  mark_as_advanced(EIGEN3_MD5)
+  mark_as_advanced(EIGEN3_SHA256)
   include(ExternalProject)
   ExternalProject_Add(Eigen3_build
     URL     ${EIGEN3_URL}
-    URL_MD5 ${EIGEN3_MD5}
+    URL_HASH SHA256=${EIGEN3_SHA256}
     CONFIGURE_COMMAND "" BUILD_COMMAND "" INSTALL_COMMAND ""
   )
   ExternalProject_get_property(Eigen3_build SOURCE_DIR)

diff --git a/cmake/Modules/Packages/MBX.cmake b/cmake/Modules/Packages/MBX.cmake
@@ -35,10 +35,10 @@ if(CONFIGURE_REQUEST_PIC)
 endif()
 
 set(MBXLIB_URL "https://github.com/paesanilab/MBX/releases/download/v1.3.5/mbx-1.3.5.tar.gz" CACHE STRING "URL for MBX tarball")
-set(MBXLIB_MD5 "2ffdcdbebf3c10ba010c573545a33d47" CACHE STRING "MD5 checksum of MBX tarball")
+set(MBXLIB_SHA256 "f66de645b28d73e52be69e6c857b7bd58b6dd0ee398030daecc5bf976bf28111" CACHE STRING "SHA256 checksum of MBX tarball")
 
 mark_as_advanced(MBXLIB_URL)
-mark_as_advanced(MBXLIB_MD5)
+mark_as_advanced(MBXLIB_SHA256)
 
 set(MBX_LINK_LIBS)
 find_package(FFTW3 REQUIRED)
@@ -67,7 +67,7 @@ if(DOWNLOAD_MBX)
   include(ExternalProject)
   ExternalProject_Add(mbx_build
     URL     ${MBXLIB_URL}
-    URL_HASH MD5=${MBXLIB_MD5}
+    URL_HASH SHA256=${MBXLIB_SHA256}
     CONFIGURE_COMMAND <SOURCE_DIR>/configure
                       --prefix=<INSTALL_DIR>
                       ${MBX_CONFIG_FLAGS}

diff --git a/cmake/Modules/Packages/MDI.cmake b/cmake/Modules/Packages/MDI.cmake
@@ -9,9 +9,9 @@ option(DOWNLOAD_MDI "Download and compile the MDI library instead of using an al
 if(DOWNLOAD_MDI)
   message(STATUS "MDI download requested - we will build our own")
   set(MDI_URL "https://github.com/MolSSI-MDI/MDI_Library/archive/v1.4.26.tar.gz" CACHE STRING "URL for MDI tarball")
-  set(MDI_MD5 "3124bb85259471e2a53a891f04bf697a" CACHE STRING "MD5 checksum for MDI tarball")
+  set(MDI_SHA256 "8cbd80ae9adf44394b693fe812b8e4e8ca506173b3ca1f31002adbe7eaf61362" CACHE STRING "SHA256 checksum for MDI tarball")
   mark_as_advanced(MDI_URL)
-  mark_as_advanced(MDI_MD5)
+  mark_as_advanced(MDI_SHA256)
   GetFallbackURL(MDI_URL MDI_FALLBACK)
   enable_language(C)
 
@@ -45,7 +45,7 @@ if(DOWNLOAD_MDI)
   include(ExternalProject)
   ExternalProject_Add(mdi_build
     URL     ${MDI_URL} ${MDI_FALLBACK}
-    URL_MD5 ${MDI_MD5}
+    URL_HASH SHA256=${MDI_SHA256}
     PREFIX ${CMAKE_CURRENT_BINARY_DIR}/mdi_build_ext
     CMAKE_ARGS
     -DCMAKE_INSTALL_PREFIX=${CMAKE_CURRENT_BINARY_DIR}/mdi_build_ext

diff --git a/cmake/Modules/Packages/ML-HDNNP.cmake b/cmake/Modules/Packages/ML-HDNNP.cmake
@@ -7,9 +7,9 @@ endif()
 option(DOWNLOAD_N2P2 "Download n2p2 library instead of using an already installed one)" ${DOWNLOAD_N2P2_DEFAULT})
 if(DOWNLOAD_N2P2)
   set(N2P2_URL "https://github.com/CompPhysVienna/n2p2/archive/v2.2.0.tar.gz" CACHE STRING "URL for n2p2 tarball")
-  set(N2P2_MD5 "a2d9ab7f676b3a74a324fc1eda0a911d" CACHE STRING "MD5 checksum of N2P2 tarball")
+  set(N2P2_SHA256 "4acaa255632a7b9811d7530fd52ac7dd0bb3a8e3a3cf8512beadd29b62c1bfef" CACHE STRING "SHA256 checksum of N2P2 tarball")
   mark_as_advanced(N2P2_URL)
-  mark_as_advanced(N2P2_MD5)
+  mark_as_advanced(N2P2_SHA256)
   GetFallbackURL(N2P2_URL N2P2_FALLBACK)
 
   # adjust settings from detected compiler to compiler platform in n2p2 library
@@ -74,7 +74,7 @@ if(DOWNLOAD_N2P2)
   include(ExternalProject)
   ExternalProject_Add(n2p2_build
     URL     ${N2P2_URL} ${N2P2_FALLBACK}
-    URL_MD5 ${N2P2_MD5}
+    URL_HASH SHA256=${N2P2_SHA256}
     UPDATE_COMMAND ""
     CONFIGURE_COMMAND ""
     PATCH_COMMAND sed -i -e "s/\\(MPI_\\(P\\|Unp\\)ack(\\)/\\1(void *) /" src/libnnpif/LAMMPS/InterfaceLammps.cpp

diff --git a/cmake/Modules/Packages/ML-PACE.cmake b/cmake/Modules/Packages/ML-PACE.cmake
@@ -11,9 +11,9 @@ else()
     endif()
 
     set(PACELIB_URL "https://github.com/ICAMS/lammps-user-pace/archive/refs/tags/v.2023.11.25.fix2.tar.gz" CACHE STRING "URL for PACE evaluator library sources")
-    set(PACELIB_MD5 "a53bd87cfee8b07d9f44bc17aad69c3f" CACHE STRING "MD5 checksum of PACE evaluator library tarball")
+    set(PACELIB_SHA256 "e0885351a8a730f5576dace2374fa470523a4526383c6a64af571e1344a40686" CACHE STRING "SHA256 checksum of PACE evaluator library tarball")
     mark_as_advanced(PACELIB_URL)
-    mark_as_advanced(PACELIB_MD5)
+    mark_as_advanced(PACELIB_SHA256)
     GetFallbackURL(PACELIB_URL PACELIB_FALLBACK)
 
     # LOCAL_ML-PACE points to top-level dir with local lammps-user-pace repo,
@@ -23,15 +23,15 @@ else()
     else()
       # download library sources to build folder
       if(EXISTS ${CMAKE_BINARY_DIR}/libpace.tar.gz)
-        file(MD5 ${CMAKE_BINARY_DIR}/libpace.tar.gz DL_MD5)
+        file(SHA256 ${CMAKE_BINARY_DIR}/libpace.tar.gz DL_SHA256)
       endif()
-      if(NOT "${DL_MD5}" STREQUAL "${PACELIB_MD5}")
+      if(NOT "${DL_SHA256}" STREQUAL "${PACELIB_SHA256}")
         message(STATUS "Downloading ${PACELIB_URL}")
         file(DOWNLOAD ${PACELIB_URL} ${CMAKE_BINARY_DIR}/libpace.tar.gz STATUS DL_STATUS SHOW_PROGRESS)
-        file(MD5 ${CMAKE_BINARY_DIR}/libpace.tar.gz DL_MD5)
-        if((NOT DL_STATUS EQUAL 0) OR (NOT "${DL_MD5}" STREQUAL "${PACELIB_MD5}"))
+        file(SHA256 ${CMAKE_BINARY_DIR}/libpace.tar.gz DL_SHA256)
+        if((NOT DL_STATUS EQUAL 0) OR (NOT "${DL_SHA256}" STREQUAL "${PACELIB_SHA256}"))
           message(WARNING "Download from primary URL ${PACELIB_URL} failed\nTrying fallback URL ${PACELIB_FALLBACK}")
-          file(DOWNLOAD ${PACELIB_FALLBACK} ${CMAKE_BINARY_DIR}/libpace.tar.gz EXPECTED_HASH MD5=${PACELIB_MD5} SHOW_PROGRESS)
+          file(DOWNLOAD ${PACELIB_FALLBACK} ${CMAKE_BINARY_DIR}/libpace.tar.gz EXPECTED_HASH SHA256=${PACELIB_SHA256} SHOW_PROGRESS)
         endif()
       else()
         message(STATUS "Using already downloaded archive ${CMAKE_BINARY_DIR}/libpace.tar.gz")

diff --git a/cmake/Modules/Packages/PLUMED.cmake b/cmake/Modules/Packages/PLUMED.cmake
@@ -34,10 +34,10 @@ endif()
 # fix_plumed.cpp when version changes from v2.n.x to v2.n+1.y
 set(PLUMED_URL "https://github.com/plumed/plumed2/releases/download/v2.9.4/plumed-src-2.9.4.tgz"
   CACHE STRING "URL for PLUMED tarball")
-set(PLUMED_MD5 "e540bf5132e3270e843398a6080d00c7" CACHE STRING "MD5 checksum of PLUMED tarball")
+set(PLUMED_SHA256 "830bc880fec66f92c2d7a7bc5723336e65400ed8a24e561717e2c5a88eee0765" CACHE STRING "SHA256 checksum of PLUMED tarball")
 
 mark_as_advanced(PLUMED_URL)
-mark_as_advanced(PLUMED_MD5)
+mark_as_advanced(PLUMED_SHA256)
 GetFallbackURL(PLUMED_URL PLUMED_FALLBACK)
 
 # adjust C++ standard support for self-compiled Plumed2
@@ -59,7 +59,7 @@ if((CMAKE_SYSTEM_NAME STREQUAL "Windows") AND (CMAKE_CROSSCOMPILING))
   include(ExternalProject)
   ExternalProject_Add(plumed_build
     URL     ${PLUMED_URL} ${PLUMED_FALLBACK}
-    URL_MD5 ${PLUMED_MD5}
+    URL_HASH SHA256=${PLUMED_SHA256}
     BUILD_IN_SOURCE 1
     CONFIGURE_COMMAND ${CROSS_CONFIGURE} --disable-shared --disable-bsymbolic --disable-dlopen
                                          --disable-python --enable-cxx=${PLUMED_CXX_STANDARD}
@@ -144,7 +144,7 @@ else()
     include(ExternalProject)
     ExternalProject_Add(plumed_build
       URL     ${PLUMED_URL} ${PLUMED_FALLBACK}
-      URL_MD5 ${PLUMED_MD5}
+      URL_HASH SHA256=${PLUMED_SHA256}
       BUILD_IN_SOURCE 1
       CONFIGURE_COMMAND <SOURCE_DIR>/configure --prefix=<INSTALL_DIR>
                                              ${CONFIGURE_REQUEST_PIC}

diff --git a/cmake/Modules/Packages/SCAFACOS.cmake b/cmake/Modules/Packages/SCAFACOS.cmake
@@ -15,17 +15,17 @@ option(DOWNLOAD_SCAFACOS "Download ScaFaCoS library instead of using an already
 if(DOWNLOAD_SCAFACOS)
   message(STATUS "ScaFaCoS download requested - we will build our own")
   set(SCAFACOS_URL "https://github.com/scafacos/scafacos/releases/download/v1.0.4/scafacos-1.0.4.tar.gz" CACHE STRING "URL for SCAFACOS tarball")
-  set(SCAFACOS_MD5 "23867540ec32e63ce71d6ecc105278d2" CACHE STRING "MD5 checksum of SCAFACOS tarball")
+  set(SCAFACOS_SHA256 "6634c4202e825e771d1dd75bbe9cac5cee41136c87653fde98fbd634681c1be6" CACHE STRING "SHA256 checksum of SCAFACOS tarball")
   mark_as_advanced(SCAFACOS_URL)
-  mark_as_advanced(SCAFACOS_MD5)
+  mark_as_advanced(SCAFACOS_SHA256)
   GetFallbackURL(SCAFACOS_URL SCAFACOS_FALLBACK)
   set(SCAFACOS_CXX_FLAGS "${CMAKE_CXX_FLAGS_${CMAKE_BUILD_TYPE}} ${CMAKE_CXX_FLAGS}")
   set(SCAFACOS_C_FLAGS "${CMAKE_C_FLAGS_${CMAKE_BUILD_TYPE}} ${CMAKE_C_FLAGS}")
 
   include(ExternalProject)
   ExternalProject_Add(scafacos_build
     URL     ${SCAFACOS_URL} ${SCAFACOS_FALLBACK}
-    URL_MD5 ${SCAFACOS_MD5}
+    URL_HASH SHA256=${SCAFACOS_SHA256}
     CONFIGURE_COMMAND <SOURCE_DIR>/configure --prefix=<INSTALL_DIR> --disable-doc
                                              --enable-fcs-solvers=fmm,p2nfft,direct,ewald,p3m
                                              --with-internal-fftw --with-internal-pfft

diff --git a/cmake/Modules/Packages/VORONOI.cmake b/cmake/Modules/Packages/VORONOI.cmake
@@ -8,9 +8,9 @@ option(DOWNLOAD_VORO "Download and compile the Voro++ library instead of using a
 if(DOWNLOAD_VORO)
   message(STATUS "Voro++ download requested - we will build our own")
   set(VORO_URL "${LAMMPS_THIRDPARTY_URL}/voro++-0.4.6.tar.gz" CACHE STRING "URL for Voro++ tarball")
-  set(VORO_MD5 "2338b824c3b7b25590e18e8df5d68af9" CACHE STRING "MD5 checksum for Voro++ tarball")
+  set(VORO_SHA256 "ef7970071ee2ce3800daa8723649ca069dc4c71cc25f0f7d22552387f3ea437e" CACHE STRING "SHA256 checksum for Voro++ tarball")
   mark_as_advanced(VORO_URL)
-  mark_as_advanced(VORO_MD5)
+  mark_as_advanced(VORO_SHA256)
 
   include(ExternalProject)
 
@@ -33,7 +33,7 @@ if(DOWNLOAD_VORO)
 
   ExternalProject_Add(voro_build
     URL     ${VORO_URL}
-    URL_MD5 ${VORO_MD5}
+    URL_HASH SHA256=${VORO_SHA256}
     PATCH_COMMAND patch -b -p0 < ${LAMMPS_DIR}/cmake/patches/voro-make.patch
     CONFIGURE_COMMAND ""
     BUILD_COMMAND make ${VORO_BUILD_OPTIONS}