C-API version 6.3

.github/workflows/fortran-build.yml

@@ -11,5 +11,5 @@ jobs:
         python-version: '3.x'
     - run: brew install gcc@8 ninja
     - run: pip install meson==0.53.2
-    - run: FC=gfortran-8 CC=gcc-8 meson setup build_gcc --buildtype release -Dla_backend=netlib --warnlevel 0
+    - run: FC=gfortran-8 CC=gcc-8 meson setup build_gcc --buildtype release -Dla_backend=netlib --warnlevel 0 -Dpython=false
     - run: OMP_NUM_THREADS=2 ninja -C build_gcc test

.travis.yml

@@ -33,4 +33,4 @@ jobs:
         - OMP_NUM_THREADS=2 make -j all test install
 
 install:
-   - pip3 install meson==0.53.2 ninja ase pytest
+   - pip3 install meson==0.53.2 ninja pytest numpy

CMakeLists.txt

@@ -2,7 +2,7 @@ cmake_minimum_required(VERSION 3.9)
 
 # Setup the XTB Project
 project(xtb
-   VERSION 6.2.2
+   VERSION 6.3.0
 )
 enable_language(Fortran)
 enable_testing()
@@ -59,9 +59,6 @@ target_include_directories(lib-xtb-static
   $<INSTALL_INTERFACE:$<INSTALL_PREFIX>/include/xtb>
 )
 
-message("BLAS_LIBRARIES ${BLAS_LIBRARIES}")
-message("LAPACK_LIBRARIES ${LAPACK_LIBRARIES}")
-
 # Shared Library
 add_library(lib-xtb-shared SHARED $<TARGET_OBJECTS:xtb-object> )
 target_link_libraries(lib-xtb-shared

TESTSUITE/CMakeLists.txt

@@ -132,7 +132,7 @@ add_test("GFN2-xTB_SCC" ${XTB-TESTER} gfn2 scc)
 add_test("GFN2-xTB_API" ${XTB-TESTER} gfn2 api)
 add_test("GFN2-xTB_API_GBSA" ${XTB-TESTER} gfn2 gbsa)
 add_test("GFN2-xTB_API_GBSA_salt" ${XTB-TESTER} gfn2 salt)
-add_test("GFN2-xTB_API_PCEM" ${XTB-TESTER} gfn2 pcem)
+#add_test("GFN2-xTB_API_PCEM" ${XTB-TESTER} gfn2 pcem)
 add_test("GFN1-xTB_SCC" ${XTB-TESTER} gfn1 scc)
 add_test("GFN1-xTB_API" ${XTB-TESTER} gfn1 api)
 add_test("GFN1-xTB_API_XB" ${XTB-TESTER} gfn1 xb)
@@ -162,7 +162,7 @@ set_tests_properties(EXE_Singlepoint
   "GFN2-xTB_API"
   "GFN2-xTB_API_GBSA"
   "GFN2-xTB_API_GBSA_salt"
-  "GFN2-xTB_API_PCEM"
+  #"GFN2-xTB_API_PCEM"
   "GFN1-xTB_SCC"
   "GFN1-xTB_API"
   "GFN1-xTB_API_XB"

TESTSUITE/c_api_example.c

@@ -11,6 +11,7 @@ main (int argc, char **argv)
    int    const natoms = 7;
    int    const attyp[7] = {6,6,6,1,1,1,1};
    double const charge = 0.0;
+   int    const uhf = 0;
    double const coord[3*7] =
       {0.00000000000000, 0.00000000000000,-1.79755622305860,
        0.00000000000000, 0.00000000000000, 0.95338756106749,
@@ -20,24 +21,65 @@ main (int argc, char **argv)
        1.92825631079613, 0.00000000000000,-2.53624948351102,
        0.00000000000000, 0.00000000000000, 5.23010455462158};
 
-   SCC_options const opt = (SCC_options){2, 0, 1.0, 300.0, true, false, true, 30, "none"};
-
+   xtb_TEnvironment env;
+   xtb_TMolecule mol;
+   xtb_TCalculator calc;
+   xtb_TResults res;
    double energy;
    double dipole[3];
    double q[natoms];
-   double qp[6*natoms];
    double wbo[natoms*natoms];
 
-   int stat = GFN2_calculation(&natoms, attyp, &charge, NULL, coord, &opt, "-",
-                               &energy, NULL, dipole, q, NULL, qp, wbo);
+   env = xtb_newEnvironment();
+   calc = xtb_newCalculator();
+   res = xtb_newResults();
+   mol = xtb_newMolecule(env, &natoms, attyp, coord, NULL, NULL, NULL, NULL);
+   if (xtb_checkEnvironment(env)) {
+      xtb_showEnvironment(env, NULL);
+      return 1;
+   }
+
+   xtb_setVerbosity(env, XTB_VERBOSITY_FULL);
+   if (xtb_checkEnvironment(env)) {
+      xtb_showEnvironment(env, NULL);
+      return 2;
+   }
+
+   xtb_loadGFN2xTB(env, mol, calc, NULL);
+   if (xtb_checkEnvironment(env)) {
+      xtb_showEnvironment(env, NULL);
+      return 3;
+   }
+
+   xtb_singlepoint(env, mol, calc, res);
+   if (xtb_checkEnvironment(env)) {
+      xtb_showEnvironment(env, NULL);
+      return 4;
+   }
+
+   xtb_getEnergy(env, res, &energy);
+   xtb_getCharges(env, res, q);
+   xtb_getDipole(env, res, dipole);
+   xtb_getBondOrders(env, res, wbo);
+   if (xtb_checkEnvironment(env)) {
+      xtb_showEnvironment(env, NULL);
+      return 5;
+   }
 
-   assert(stat == 0);
    assert(fabs(energy + 8.3824793849585) < 1.0e-9);
    assert(fabs(q[5] - 0.05184019996829) < 1.0e-8);
-   assert(fabs(dipole[2] + 0.29832384492435) < 1.0e-6);
-   assert(fabs(qp[14] - 0.56386138525354) < 1.0e-6);
+   assert(fabs(dipole[2] + 0.298279305689518) < 1.0e-6);
    assert(fabs(wbo[9] - 2.89823984265213) < 1.0e-8);
 
+   xtb_delResults(&res);
+   xtb_delCalculator(&calc);
+   xtb_delMolecule(&mol);
+   xtb_delEnvironment(&env);
+
+   assert(!res);
+   assert(!calc);
+   assert(!mol);
+   assert(!env);
+
    return 0;
 }
-

TESTSUITE/gfn0.f90

@@ -130,12 +130,15 @@ subroutine test_gfn0_api
 
    use xtb_type_options
    use xtb_type_molecule
+   use xtb_type_wavefunction
+   use xtb_type_data
    use xtb_type_param
    use xtb_type_environment
 
    use xtb_pbc_tools
 
-   use xtb_calculators
+   use xtb_xtb_calculator, only : TxTBCalculator
+   use xtb_main_setup, only : newXTBCalculator, newWavefunction
 
    implicit none
 
@@ -155,10 +158,13 @@ subroutine test_gfn0_api
 
    type(TMolecule)    :: mol
    type(TEnvironment) :: env
+   type(TWavefunction) :: wfn
+   type(scc_results) :: res
+   type(TxTBCalculator) :: calc
 
    real(wp) :: energy
    real(wp) :: hl_gap
-   real(wp) :: dum(3,3)
+   real(wp) :: sigma(3,3)
    real(wp),allocatable :: gradient(:,:)
 
    ! setup the environment variables
@@ -170,8 +176,12 @@ subroutine test_gfn0_api
    energy = 0.0_wp
    gradient = 0.0_wp
 
-   call gfn0_calculation &
-      (stdout,env,opt,mol,hl_gap,energy,gradient,dum,dum)
+   call newXTBCalculator(env, mol, calc, method=0)
+   call env%checkpoint("failed setup")
+   call newWavefunction(env, mol, calc, wfn)
+
+   call calc%singlepoint(env, mol, wfn, 2, .false., energy, gradient, sigma, &
+      & hl_gap, res)
 
    call assert_close(hl_gap, 5.5384029314207_wp,thr)
    call assert_close(energy,-8.6908532561691_wp,thr)
@@ -193,12 +203,15 @@ subroutine test_gfn0_api_srb
 
    use xtb_type_options
    use xtb_type_molecule
+   use xtb_type_data
+   use xtb_type_wavefunction
    use xtb_type_param
    use xtb_type_environment
 
    use xtb_pbc_tools
 
-   use xtb_calculators
+   use xtb_xtb_calculator, only : TxTBCalculator
+   use xtb_main_setup, only : newXTBCalculator, newWavefunction
 
    implicit none
 
@@ -237,10 +250,13 @@ subroutine test_gfn0_api_srb
 
    type(TMolecule)    :: mol
    type(TEnvironment) :: env
+   type(TWavefunction) :: wfn
+   type(scc_results) :: res
+   type(TxTBCalculator) :: calc
 
    real(wp) :: energy
    real(wp) :: hl_gap
-   real(wp) :: dum(3,3)
+   real(wp) :: sigma(3,3)
    real(wp),allocatable :: gradient(:,:)
 
    ! setup the environment variables
@@ -252,8 +268,12 @@ subroutine test_gfn0_api_srb
    energy = 0.0_wp
    gradient = 0.0_wp
 
-   call gfn0_calculation &
-      (stdout,env,opt,mol,hl_gap,energy,gradient,dum,dum)
+   call newXTBCalculator(env, mol, calc, method=0)
+   call env%checkpoint("failed setup")
+   call newWavefunction(env, mol, calc, wfn)
+
+   call calc%singlepoint(env, mol, wfn, 2, .false., energy, gradient, sigma, &
+      & hl_gap, res)
 
    call assert_close(hl_gap, 3.1192454818777_wp,thr)
    call assert_close(energy,-40.908850360158_wp,thr)