CPCM-X (#838)

* Implement CPCM-X for xTB and add Tests

* Add lightweight xTB workflows.


---------

Signed-off-by: MtoLStoN <70513124+MtoLStoN@users.noreply.github.com>

.github/workflows/fortran-build.yml

@@ -97,6 +97,82 @@ jobs:
       working-directory: ${{ env.BUILD_DIR }}
       env:
         OMP_NUM_THREADS: 2,1
+
+  xtb-lightweight-meson-build:
+    runs-on: ${{ matrix.os }}
+    strategy:
+      fail-fast: false
+      matrix:
+        os: [ubuntu-latest]
+        fc: [gfortran-11]
+        cc: [gcc-11]
+
+    steps:
+    - name: Checkout code
+      uses: actions/checkout@v3
+
+    - name: Setup Python
+      uses: actions/setup-python@v1
+      with:
+        python-version: 3.x
+
+    - name: Install meson
+      run: pip3 install meson==0.62.0 ninja cmake
+
+    - name: Configure build
+      run: >-
+        meson setup ${{ env.BUILD_DIR }}
+        --buildtype=debug
+        --warnlevel=0
+        ${{ env.MESON_ARGS }}
+      env:
+        FC: ${{ matrix.fc }}
+        CC: ${{ matrix.cc }}
+        MESON_ARGS: ${{ '-Dlapack=netlib -Dtblite=disabled -Dcpcmx=disabled' }}
+
+    - name: Build project
+      run: meson compile -C ${{ env.BUILD_DIR }}
+
+    - name: Run unit tests
+      run: meson test -C ${{ env.BUILD_DIR }} --print-errorlogs --no-rebuild -t 120 --suite xtb
+      env:
+        OMP_NUM_THREADS: 2,1
+
+  xtb-lightweight-cmake-build:
+    runs-on: ${{ matrix.os }}
+    strategy:
+      fail-fast: false
+      matrix:
+        os: [ubuntu-latest]
+        fc: [gfortran-10]
+        cc: [gcc-10]
+
+    steps:
+    - name: Checkout code
+      uses: actions/checkout@v3
+
+    - name: Setup Python
+      uses: actions/setup-python@v4
+      with:
+        python-version: 3.x
+
+    - name: Install CMake
+      run: pip3 install ninja cmake==3.26.4
+
+    - name: Configure build
+      run: cmake -B ${{ env.BUILD_DIR }} -DWITH_CPCMX=false -DWITH_TBLITE=false -G Ninja
+      env:
+        FC: ${{ matrix.fc }}
+        CC: ${{ matrix.cc }}
+
+    - name: Build project
+      run: cmake --build ${{ env.BUILD_DIR }}
+
+    - name: Run unit tests
+      run: ctest --parallel --output-on-failure -R 'xtb/*'
+      working-directory: ${{ env.BUILD_DIR }}
+      env:
+        OMP_NUM_THREADS: 2,1
 
   # Test native MinGW Windows build
   mingw-meson-build:

CMakeLists.txt

@@ -38,6 +38,10 @@ if(NOT TARGET "tblite::tblite" AND WITH_TBLITE)
   find_package("tblite" REQUIRED)
 endif()
 
+if(NOT TARGET "cpcmx::cpcmx" AND WITH_CPCMX)
+  find_package("cpcmx" REQUIRED)
+endif()
+
 if(NOT TARGET "test-drive::test-drive")
   find_package("test-drive" REQUIRED)
 endif()
@@ -75,6 +79,7 @@ target_link_libraries(
   "${PROJECT_NAME}-object"
   PUBLIC
   "mctc-lib::mctc-lib"
+  "$<$<BOOL:${WITH_CPCMX}>:cpcmx::cpcmx>"
   "$<$<BOOL:${WITH_TBLITE}>:tblite::tblite>"
   "$<$<BOOL:${WITH_OpenMP}>:OpenMP::OpenMP_Fortran>"
 )
@@ -105,7 +110,8 @@ target_link_libraries(
   ${LAPACK_LIBRARIES}
   "$<$<BOOL:${WITH_OpenMP}>:OpenMP::OpenMP_Fortran>"
   "mctc-lib::mctc-lib"
-  "tblite::tblite"
+  "$<$<BOOL:${WITH_CPCMX}>:cpcmx::cpcmx>"
+  "$<$<BOOL:${WITH_TBLITE}>:tblite::tblite>"
 )
 set_target_properties(
   "lib-${PROJECT_NAME}-static"
@@ -136,7 +142,8 @@ target_link_libraries(
   ${LAPACK_LIBRARIES}
   "$<$<BOOL:${WITH_OpenMP}>:OpenMP::OpenMP_Fortran>"
   "mctc-lib::mctc-lib"
-  "tblite::tblite"
+  "$<$<BOOL:${WITH_CPCMX}>:cpcmx::cpcmx>"
+  "$<$<BOOL:${WITH_TBLITE}>:tblite::tblite>"
 )
 set_target_properties(
   "lib-${PROJECT_NAME}-shared"

README.md

@@ -175,6 +175,11 @@ for GBSA and ALPB implicit solvation:
   *J. Chem. Theory Comput.*, **2021**, 17, 4250-4261
   DOI: [10.1021/acs.jctc.1c00471](https://doi.org/10.1021/acs.jctc.1c00471)
 
+for ddCOSMO and CPCM-X implicit solvation:
+- M.Stahn, S. Ehlert, S. Grimme,
+  *J. Phys. Chem. A*, **2023**, XX, XXX-XXX
+  DOI: [10.1021/acs.jpca.3c04382](https://doi.org/10.1021/acs.jpca.3c04382)
+
 for DFT-D4:
 - E. Caldeweyher, C. Bannwarth and S. Grimme, *J. Chem. Phys.*, **2017**, 147, 034112.
   DOI: [10.1063/1.4993215](https://dx.doi.org/10.1063/1.4993215)

cmake/CMakeLists.txt

@@ -16,6 +16,7 @@
 
 option(WITH_OpenMP "Enable support for shared memory parallelisation with OpenMP" TRUE)
 option(WITH_TBLITE "Use tblite library as backend for xTB" TRUE)
+option(WITH_CPCMX "Use CPCM-X solvation library for xTB" TRUE)
 if(NOT DEFINED "${PROJECT_NAME}-dependeny-method")
   set(
     "${PROJECT_NAME}-dependency-method"

cmake/modules/Findcpcmx.cmake

@@ -0,0 +1,91 @@
+# This file is part of xtb.
+# SPDX-Identifier: LGPL-3.0-or-later
+#
+# xtb is free software: you can redistribute it and/or modify it under
+# the terms of the GNU Lesser General Public License as published by
+# the Free Software Foundation, either version 3 of the License, or
+# (at your option) any later version.
+#
+# xtb is distributed in the hope that it will be useful,
+# but WITHOUT ANY WARRANTY; without even the implied warranty of
+# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
+# GNU Lesser General Public License for more details.
+#
+# You should have received a copy of the GNU Lesser General Public License
+# along with xtb.  If not, see <https://www.gnu.org/licenses/>.
+
+#[[.rst:
+Find test-cpcmx
+---------------
+
+Makes the cpcmx project available.
+
+Imported Targets
+^^^^^^^^^^^^^^^^
+
+This module provides the following imported target, if found:
+
+``cpcmx::cpcmx``
+  The cpcmx library
+
+
+Result Variables
+^^^^^^^^^^^^^^^^
+
+This module will define the following variables:
+
+``cpcmx_FOUND``
+  True if the test-drive library is available
+
+  ``cpcmx_SOURCE_DIR``
+  Path to the source directory of the test-drive project,
+  only set if the project is included as source.
+
+  ``cpcmx_BINARY_DIR``
+  Path to the binary directory of the test-drive project,
+  only set if the project is included as source.
+
+Cache variables
+^^^^^^^^^^^^^^^
+
+The following cache variables may be set to influence the library detection:
+
+``cpcmx_FIND_METHOD``
+  Methods to find or make the project available. Available methods are
+  - ``cmake``: Try to find via CMake config file
+  - ``pkgconf``: Try to find via pkg-config file
+  - ``subproject``: Use source in subprojects directory
+  - ``fetch``: Fetch the source from upstream
+
+``cpcmx_DIR``
+  Used for searching the CMake config file
+
+``cpcmx_SUBPROJECT``
+  Directory to find the test-drive subproject, relative to the project root
+
+#]]
+
+set(_lib "cpcmx")
+set(_pkg "cpcmx")
+set(_url "https://github.com/grimme-lab/CPCM-X")
+
+if(NOT DEFINED "${_pkg}_FIND_METHOD")
+  if(DEFINED "${PROJECT_NAME}-dependency-method")
+    set("${_pkg}_FIND_METHOD" "${${PROJECT_NAME}-dependency-method}")
+  else()
+    set("${_pkg}_FIND_METHOD" "cmake" "pkgconf" "subproject" "fetch")
+  endif()
+  set("_${_pkg}_FIND_METHOD")
+endif()
+
+include("${CMAKE_CURRENT_LIST_DIR}/xtb-utils.cmake")
+
+xtb_find_package("${_lib}" "${${_pkg}_FIND_METHOD}" "${_url}")
+
+if(DEFINED "_${_pkg}_FIND_METHOD")
+  unset("${_pkg}_FIND_METHOD")
+  unset("_${_pkg}_FIND_METHOD")
+endif()
+unset(_lib)
+unset(_pkg)
+unset(_url)

meson.build

@@ -110,6 +110,7 @@ xtb_lib = library(
   install: install,
   fortran_args: [
     '-DWITH_TBLITE=@0@'.format(tblite_dep.found() ? 1 : 0),
+    '-DWITH_CPCMX=@0@'.format(cpx_dep.found() ? 1 : 0),
   ],
   link_language: 'fortran',
 )

meson/meson.build

@@ -206,3 +206,12 @@ tblite_dep = dependency(
   required: get_option('tblite')
 )
 lib_deps += tblite_dep
+
+# Get CPCM-X
+cpx_dep = dependency(
+  'cpx',
+  fallback: ['cpx', 'cpx_dep'],
+  default_options: ['default_library=static'],
+  required: get_option('cpcmx')
+)
+lib_deps += cpx_dep

meson_options.txt

@@ -40,6 +40,14 @@ option(
   description: 'use tblite library as backend for xTB',
 )
 
+option(
+  'cpcmx',
+  type: 'feature',
+  value: 'auto',
+  yield: true,
+  description: 'include CPCM-X library for solvation evaluation',
+)
+
 option(
   'openmp',
   type: 'boolean',

src/features.F90

@@ -17,13 +17,18 @@
 #define WITH_TBLITE 0
 #endif
 
+#ifndef WITH_CPCMX
+#define WITH_CPCMX 0
+#endif
+
 module xtb_features
    implicit none
    private
 
    public :: get_xtb_feature
 
    logical, parameter :: tblite_support = WITH_TBLITE /= 0
+   logical, parameter :: cpcmx_support = WITH_CPCMX /= 0
 
 
 contains
@@ -37,6 +42,8 @@ function get_xtb_feature(feature) result(has_feature)
    select case(feature)
    case("tblite")
       has_feature = tblite_support
+   case("cpcmx")
+      has_feature = cpcmx_support
    case("color")
       has_feature = color_support()
    case default