develop

.gitmodules

@@ -15,7 +15,7 @@
 	url = https://github.com/Kitware/VTK.git
 [submodule "thirdparty/qttesting"]
 	path = thirdparty/qttesting
-	url = https://gitlab.kitware.com/paraview/qttesting.git
+	url = https://github.com/Kitware/qttesting.git
 [submodule "avogadrogenerators"]
 	path = avogadrogenerators
 	url = https://github.com/openchemistry/avogenerators.git
@@ -33,10 +33,10 @@
 	url = https://github.com/OpenChemistry/crystals.git
 [submodule "fragments"]
 	path = fragments
-	url = git@github.com:OpenChemistry/fragments.git
+	url = https://github.com/OpenChemistry/fragments.git
 [submodule "avogadro-i18n"]
 	path = avogadro-i18n
-	url = git@github.com:OpenChemistry/avogadro-i18n.git
+	url = https://github.com/OpenChemistry/avogadro-i18n.git
 [submodule "jupyter-examples"]
 	path = jupyter-examples
-	url = git@github.com:OpenChemistry/jupyter-examples.git
+	url = https://github.com/OpenChemistry/jupyter-examples.git

CMakeLists.txt

@@ -15,6 +15,9 @@ include(BuildLocation)
 
 include(ExternalProject)
 include(projects)
+# Allow choice of where download_dir should be.
+option(DOWNLOAD_TO_SOURCE_DIR "Download external dependency source archives to CMAKE_CURRENT_SOURCE_DIR/Downloads" OFF)
+option(DOWNLOAD_TO_BINARY_DIR "Download external dependency source archives to CMAKE_CURRENT_BINARY_DIR/Downloads" ON)
 include(download_dir)
 
 # Set up a few default arguments for all projects, such as the install prefix,

cmake/External_eigen.cmake

@@ -7,4 +7,6 @@ ExternalProject_Add(eigen
   URL_MD5 ${eigen_md5}
   CMAKE_CACHE_ARGS
     ${OpenChemistry_DEFAULT_ARGS}
+    -DEIGEN_BUILD_DOC:BOOL=OFF
+    -DBUILD_TESTING:BOOL=OFF
   )

cmake/External_libmsym.cmake

@@ -1,15 +1,16 @@
 set(_build "${CMAKE_CURRENT_BINARY_DIR}/libmsym")
+set(libmsym_source  "${CMAKE_CURRENT_BINARY_DIR}/libmsym-0.2.3-paper")
 
 ExternalProject_Add(libmsym
-  GIT_REPOSITORY "https://github.com/mcodev31/libmsym.git"
-  GIT_TAG "0c47befe4a1cd05cbba1aa561b914be926e5ced7"
   DOWNLOAD_DIR ${download_dir}
-  BINARY_DIR ${_build}
+  SOURCE_DIR "${libmsym_source}"
+  URL ${libmsym_url}
+  URL_MD5 ${libmsym_md5}
   CMAKE_CACHE_ARGS
     ${OpenChemistry_DEFAULT_ARGS}
   CMAKE_ARGS
     -DBUILD_SHARED_LIBS:BOOL=${BUILD_SHARED_LIBS}
     -DMSYM_NO_VLA_SUPPORT:BOOL=TRUE
     -DCMAKE_INSTALL_PREFIX:PATH=<INSTALL_DIR>
     -DINSTALL_BIN_DIR:PATH=bin
-  )
+)

cmake/External_qttesting.cmake

@@ -2,11 +2,13 @@
 set(_source "${CMAKE_CURRENT_SOURCE_DIR}/qttesting")
 set(_build "${CMAKE_CURRENT_BINARY_DIR}/qttesting")
 
+
+
 ExternalProject_Add(qttesting
   SOURCE_DIR ${_source}
   BINARY_DIR ${_build}
   CMAKE_CACHE_ARGS
     ${OpenChemistry_DEFAULT_ARGS}
     -DQT_TESTING_INSTALL_DEVELOPMENT:BOOL=ON
-    -DQtTesting_QT_VERSION:STRING=5
+    -DQtTesting_QT_VERSION:STRING=${QT_VERSION}
   )

cmake/External_spglib.cmake

@@ -11,9 +11,7 @@ ExternalProject_Add(spglib
   URL ${spglib_url}
   URL_MD5 ${spglib_md5}
   BUILD_IN_SOURCE 1
-  PATCH_COMMAND ${CMAKE_COMMAND} -E copy_if_different
-    "${_self_dir}/spglib.CMakeLists.txt"
-    "<SOURCE_DIR>/CMakeLists.txt"
   CMAKE_ARGS
     -DCMAKE_INSTALL_PREFIX:PATH=<INSTALL_DIR>
+    -DSPGLIB_WITH_TESTS=OFF
 )

cmake/download_dir.cmake

@@ -5,12 +5,14 @@
 # Downloads subdir in the build tree.
 #
 if(NOT DEFINED download_dir)
-  if(NOT "$ENV{HOME}" STREQUAL "" AND EXISTS "$ENV{HOME}/Downloads")
+  if(DOWNLOAD_TO_SOURCE_DIR AND NOT "${CMAKE_CURRENT_SOURCE_DIR}" STREQUAL "")
+    set(download_dir "${CMAKE_CURRENT_SOURCE_DIR}/Downloads")
+  elseif(DOWNLOAD_TO_BINARY_DIR AND NOT "${CMAKE_CURRENT_BINARY_DIR}" STREQUAL "")
+    set(download_dir "${CMAKE_CURRENT_BINARY_DIR}/Downloads")
+  elseif(NOT "$ENV{HOME}" STREQUAL "" AND EXISTS "$ENV{HOME}/Downloads")
     set(download_dir "$ENV{HOME}/Downloads")
   elseif(NOT "$ENV{USERPROFILE}" STREQUAL "" AND EXISTS "$ENV{USERPROFILE}/Downloads")
     set(download_dir "$ENV{USERPROFILE}/Downloads")
-  elseif(NOT "${CMAKE_CURRENT_BINARY_DIR}" STREQUAL "")
-    set(download_dir "${CMAKE_CURRENT_BINARY_DIR}/Downloads")
   else()
     message(FATAL_ERROR "unexpectedly empty CMAKE_CURRENT_BINARY_DIR")
   endif()

cmake/projects.cmake

@@ -14,9 +14,9 @@ set(glew_md5 "3579164bccaef09e36c0af7f4fd5c7c7")
 
 # gtest
 list(APPEND projects gtest)
-set(gtest_version "1.13.0")
+set(gtest_version "1.15.2")
 set(gtest_url "https://github.com/google/googletest/archive/refs/tags/v${gtest_version}.tar.gz")
-set(gtest_md5 "95b29f0038ec84a611df951d74d99897")
+set(gtest_md5 "7e11f6cfcf6498324ac82d567dcb891e")
 
 # hdf5
 list(APPEND projects hdf5)
@@ -57,15 +57,15 @@ set(kdsoap_md5 "ac6fa410678873c634c4fe0db875c02a")
 
 # spglib
 list(APPEND projects spglib)
-set(spglib_version "1.16.5")
+set(spglib_version "2.5.0")
 set(spglib_url "https://github.com/spglib/spglib/archive/v${spglib_version}.tar.gz")
-set(spglib_md5 "623ce9637d48a25b44ff254790f6b86b")
+set(spglib_md5 "13cdcdac341e1cd059502758f2721e70")
 
 # libarchive
 list(APPEND projects libarchive)
-set(libarchive_version "3.6.2")
+set(libarchive_version "3.7.7")
 set(libarchive_url "https://github.com/libarchive/libarchive/archive/v${libarchive_version}.tar.gz")
-set(libarchive_md5 "7ea12096b1c35878ffc8769c7c345768")
+set(libarchive_md5 "26946b891d361a8dfc70c10e242cabae")
 
 # msgpackc
 list(APPEND projects msgpackc)
@@ -78,3 +78,14 @@ list(APPEND projects mmtf-cpp)
 set(mmtfcpp_version "1.1.0")
 set(mmtfcpp_url "https://github.com/rcsb/mmtf-cpp/archive/v${mmtfcpp_version}.tar.gz")
 set(mmtfcpp_md5 "ec961ff406a1636b4c5a25de7d9bd47b")
+
+# libmsym
+list(APPEND projects libmsym)
+set(libmsym_version "0.2.3-paper")
+IF (WIN32)
+  set(libmsym_url "https://github.com/mcodev31/libmsym/archive/0c47befe4a1cd05cbba1aa561b914be926e5ced7.tar.gz")
+  set(libmsym_md5 "369eb1c447c317a4482a3d560fcdb648")
+ELSE()
+  set(libmsym_url "https://github.com/mcodev31/libmsym/archive/refs/tags/v${libmsym_version}.tar.gz")
+  set(libmsym_md5 "1221f9f0b1efefe061b0afbf8cf72481")
+ENDIF()