Remove CPCM-X library

.github/workflows/fortran-build.yml

@@ -119,7 +119,7 @@ jobs:
            env:
             FC: ${{ matrix.fc }}
             CC: ${{ matrix.cc }}
-            MESON_ARGS: ${{ '-Dlapack=netlib -Dtblite=disabled -Dcpcmx=disabled' }}
+            MESON_ARGS: ${{ '-Dlapack=netlib -Dtblite=disabled' }}
          - name: Build project
            run: meson compile -C ${{ env.BUILD_DIR }}
          - name: Run unit tests
@@ -148,7 +148,7 @@ jobs:
          - name: Install CMake
            run: pip3 install ninja cmake
          - name: Configure build
-           run: cmake -B ${{ env.BUILD_DIR }} -DWITH_CPCMX=false -DWITH_TBLITE=false -G Ninja
+           run: cmake -B ${{ env.BUILD_DIR }} -DWITH_TBLITE=false -G Ninja
            env:
             FC: ${{ matrix.fc }}
             CC: ${{ matrix.cc }}

CMakeLists.txt

@@ -49,11 +49,6 @@ if(NOT TARGET "tblite::tblite" AND WITH_TBLITE)
    add_compile_definitions(WITH_TBLITE)
 endif()
 
-if(NOT TARGET "cpcmx::cpcmx" AND WITH_CPCMX)
-   find_package("cpcmx" REQUIRED)
-   add_compile_definitions(WITH_CPCMX)
-endif()
-
 if(NOT TARGET "test-drive::test-drive")
   find_package("test-drive" REQUIRED)
 endif()
@@ -105,7 +100,6 @@ if(WITH_OBJECT)
       "${PROJECT_NAME}-object"
       PUBLIC
       "mctc-lib::mctc-lib"
-      "$<$<BOOL:${WITH_CPCMX}>:cpcmx::cpcmx>"
       "$<$<BOOL:${WITH_TBLITE}>:tblite::tblite>"
       "$<$<BOOL:${WITH_OpenMP}>:OpenMP::OpenMP_Fortran>"
    )
@@ -148,7 +142,6 @@ target_link_libraries(
    ${LAPACK_LIBRARIES}
    "$<$<BOOL:${WITH_OpenMP}>:OpenMP::OpenMP_Fortran>"
    "mctc-lib::mctc-lib"
-   "$<$<BOOL:${WITH_CPCMX}>:cpcmx::cpcmx>"
    $<$<BOOL:${WITH_TBLITE}>:tblite::tblite>
 )
 
@@ -188,7 +181,6 @@ if (WITH_OBJECT)
       ${LAPACK_LIBRARIES}
       "$<$<BOOL:${WITH_OpenMP}>:OpenMP::OpenMP_Fortran>"
       "mctc-lib::mctc-lib"
-      "$<$<BOOL:${WITH_CPCMX}>:cpcmx::cpcmx>"
       "$<$<BOOL:${WITH_TBLITE}>:tblite::tblite>"
    )
 

cmake/CMakeLists.txt

@@ -17,7 +17,6 @@
 # Some user-configurable features
 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)
 
 
 # Set build type as CMake does not provide defaults

include/xtb.h

@@ -225,13 +225,6 @@ xtb_setElectronicTemp(xtb_TEnvironment /* env */,
                       xtb_TCalculator /* calc */,
                       double /* temperature */) XTB_API_SUFFIX__VERSION_2_0_0;
 
-//// Calculate CPCM-X solvation energy
-extern XTB_API_ENTRY void XTB_API_CALL
-xtb_cpcmx_calc(xtb_TEnvironment /* env */,
-               xtb_TMolecule /* mol */,
-               xtb_TCalculator /* calc */,
-               xtb_TResults /* res */) XTB_API_SUFFIX__VERSION_2_0_0;
-
 /// Perform singlepoint calculation
 extern XTB_API_ENTRY void XTB_API_CALL
 xtb_singlepoint(xtb_TEnvironment /* env */,

meson.build

@@ -115,7 +115,6 @@ 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',
 )
@@ -144,7 +143,6 @@ xtb_exe = executable(
   install: install,
   fortran_args: [
     '-DWITH_TBLITE=@0@'.format(tblite_dep.found() ? 1 : 0),
-    '-DWITH_CPCMX=@0@'.format(cpx_dep.found() ? 1 : 0),
   ],
 )
 

meson/meson.build

@@ -245,12 +245,3 @@ dftd4_dep = dependency(
   required: get_option('tblite')
 )
 lib_deps += dftd4_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

@@ -40,14 +40,6 @@ 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(
   'dftd4',
   type: 'feature',

src/api/calculator.f90

@@ -420,13 +420,6 @@ subroutine setSolvent_api(venv, vcalc, charptr, state, temperature, grid, charpt
          input%cosmo = .true.
       elseif (solv_model == 'tmcosmo') then
          input%tmcosmo = .true.
-      elseif (solv_model == 'cpcmx') then
-         ! CPCM-X does an initial SCF with COSMO and a special solvent
-         ! before running a second SCF with the actual solvent.
-         input%cosmo = .true.
-         input%solvent = 'infinity'
-
-         input%cpxsolvent = solvent
       else
          call env%ptr%error("Unknown solvation model", source)
          return

src/api/interface.f90

@@ -155,157 +155,6 @@ subroutine singlepoint_api(venv, vmol, vcalc, vres) &
 
 end subroutine singlepoint_api
 
-subroutine cpcmx_calc_api(venv, vmol, vcalc, vres) &
-      & bind(C, name="xtb_cpcmx_calc")
-   !DEC$ ATTRIBUTES DLLEXPORT :: cpcmx_calc_api
-   use xtb_solv_cpx, only: TCpcmx
-   use xtb_type_calculator, only: TCalculator
-
-   character(len=*), parameter :: source = 'xtb_api_cpcmx_calc'
-   type(c_ptr), value :: venv
-   type(VEnvironment), pointer :: env
-   type(c_ptr), value :: vmol
-   type(VMolecule), pointer :: mol
-   type(c_ptr), value :: vcalc
-   type(VCalculator), pointer :: calc
-   type(c_ptr), value :: vres
-   type(VResults), pointer :: res
-   type(scc_results) :: spRes
-
-   type(TCpcmx) :: cpx
-   type(VCalculator) :: cpx_calc
-   real(c_double) :: energy_gas
-
-   if (c_associated(venv)) then
-      call c_f_pointer(venv, env)
-      call checkGlobalEnv
-
-      if (.not.c_associated(vmol)) then
-         call env%ptr%error("Molecular structure data is not allocated", source)
-         return
-      end if
-      call c_f_pointer(vmol, mol)
-
-      if (.not.c_associated(vcalc)) then
-         call env%ptr%error("Singlepoint calculator is not allocated", source)
-         return
-      end if
-      call c_f_pointer(vcalc, calc)
-
-      ! Fail early if CPCM-X solvation model is not set
-      if (allocated(calc%ptr%solvation)) then
-         if (.not. allocated(calc%ptr%solvation%cpxsolvent)) then
-            call env%ptr%error("CPCM-X solvent not set", source)
-            return
-         end if
-      else
-         call env%ptr%error("No solvation input given", source)
-         return
-      end if
-
-      ! Fail early if not using xTB
-      select type(xtb => calc%ptr)
-        type is (TGFFCalculator)
-           call env%ptr%error("CPCM-X is not possible with a force field.", source)
-           return
-      end select
-
-      if (.not.allocated(calc%ptr)) then
-         call env%ptr%error("No calculator loaded for single point", &
-            & source)
-         return
-      end if
-
-      if (.not.c_associated(vres)) then
-         call env%ptr%error("Calculation results are not allocated", source)
-         return
-      end if
-      call c_f_pointer(vres, res)
-
-      ! check cache, automatically invalidate missmatched data
-      if (allocated(res%chk)) then
-         select type(xtb => calc%ptr)
-         type is(TxTBCalculator)
-            if (res%chk%wfn%n /= mol%ptr%n .or. res%chk%wfn%n /= xtb%basis%n .or. &
-               & res%chk%wfn%nao /= xtb%basis%nao .or. &
-               & res%chk%wfn%nshell /= xtb%basis%nshell) then
-               deallocate(res%chk)
-            end if
-         end select
-      end if
-
-      if (.not.allocated(res%chk)) then
-         allocate(res%chk)
-         ! in case of a new wavefunction cache we have to perform an initial guess
-         select type(xtb => calc%ptr)
-         type is(TxTBCalculator)
-            call newWavefunction(env%ptr, mol%ptr, xtb, res%chk)
-         end select
-      end if
-
-      if (.not.allocated(res%energy)) then
-         allocate(res%energy)
-      end if
-
-      if (.not.allocated(res%egap)) then
-         allocate(res%egap)
-      end if
-
-      if (allocated(res%pcgradient)) then
-         deallocate(res%pcgradient)
-      end if
-
-      if (allocated(res%gradient)) then
-         if (any(shape(res%gradient) /= [3, mol%ptr%n])) then
-            call env%ptr%warning("Shape missmatch in gradient, reallocating", source)
-            deallocate(res%gradient)
-         end if
-      end if
-      if (.not.allocated(res%gradient)) then
-         allocate(res%gradient(3, mol%ptr%n))
-      end if
-
-      if (allocated(res%sigma)) then
-         if (any(shape(res%sigma) /= [3, 3])) then
-            call env%ptr%warning("Shape missmatch in virial, reallocating", source)
-            deallocate(res%sigma)
-         end if
-      end if
-      if (.not.allocated(res%sigma)) then
-         allocate(res%sigma(3, 3))
-      end if
-
-      ! Initial COSMO singlepoint calculation
-      call calc%ptr%singlepoint(env%ptr, mol%ptr, res%chk, env%verbosity, .true., &
-         & res%energy, res%gradient, res%sigma, res%egap, spRes)
-
-      ! CPCM-X calculation
-      call cpx%setup(env%ptr, calc%ptr%solvation%cpxsolvent)
-      cpx_calc = calc
-      deallocate(cpx_calc%ptr%solvation)
-
-      energy_gas = res%energy
-      call generic_header(env%ptr%unit, "CPCM-X post-SCF solvation evaluation", 49, 10)
-      call cpx_calc%ptr%singlepoint(env%ptr, mol%ptr, res%chk, env%verbosity, .false., &
-         & energy_gas, res%gradient, res%sigma, res%egap, spRes)
-
-
-      call cpx%calc_solv(env%ptr, calc%ptr%solvation%cpxsolvent, energy_gas, &
-             &           0.4_wp, 298.15_wp, 500, 0.0001_wp, spRes%e_total)
-      call cpx%print(.true.)
-
-      res%energy = spRes%e_total
-      res%solvation_energy = res%energy - energy_gas
-      res%dipole = spRes%dipole
-
-      ! Zero out the gradient and sigma (not yet implemented for CPCM-X)
-      res%gradient = 0.0_wp
-      res%sigma = 0.0_wp
-
-   endif
-
-end subroutine cpcmx_calc_api
-
 
 subroutine hessian_api(venv, vmol, vcalc, vres, c_hess, &
                      & c_step, c_list, c_dipgrad, c_polgrad) &