Made the corresponding adjustments in the lib files and in converters

Author: alexvakimov

CMakeLists.txt

@@ -69,7 +69,7 @@ SET(Boost_USE_STATIC_LIBS=OFF)
 SET(Boost_USE_MULTITHREADED=OFF)
 SET(Boost_USE_STATIC_RUNTIME=OFF)
 
-FIND_PACKAGE(Boost 1.74.0 REQUIRED COMPONENTS regex python${LIBRA_Python3_VERSION})
+FIND_PACKAGE(Boost 1.82.0 REQUIRED COMPONENTS regex python${LIBRA_Python3_VERSION})
 IF(Boost_FOUND)
   INCLUDE_DIRECTORIES("${Boost_INCLUDE_DIRS}")
 ENDIF()

src/CMakeLists.txt

@@ -110,12 +110,6 @@ MESSAGE("Going into subdirectory opt...")
 ADD_SUBDIRECTORY("opt")
 
 
-MESSAGE("Going into subdirectory pot...")
-ADD_SUBDIRECTORY("pot")
-
-
-MESSAGE("Going into subdirectory forcefield...")
-ADD_SUBDIRECTORY("forcefield")
 
 
 
@@ -131,9 +125,6 @@ ADD_SUBDIRECTORY("basis_setups")
 
 
 
-MESSAGE("Going into subdirectory atomistic...")
-ADD_SUBDIRECTORY("atomistic")
-
 
 
 MESSAGE("Going into subdirectory nhamiltonian...")
@@ -160,12 +151,6 @@ MESSAGE("Going into subdirectory converters...")
 ADD_SUBDIRECTORY("converters")
 
 
-MESSAGE("Going into subdirectory scripts...")
-ADD_SUBDIRECTORY("scripts")
-
-MESSAGE("Going into subdirectory qchem_tools...")
-ADD_SUBDIRECTORY("qchem_tools")
-
 
 MESSAGE("Going into subdirectory solvers...")
 ADD_SUBDIRECTORY("solvers")
@@ -216,9 +201,6 @@ endif()
 TARGET_LINK_LIBRARIES(libra_core_stat
                       integrators_stat
                       solvers_stat
-                      qchem_tools_stat
-                      atomistic_stat
-                      scripts_stat
                       converters_stat
                       montecarlo_stat
                       fgr_stat
@@ -231,9 +213,7 @@ TARGET_LINK_LIBRARIES(libra_core_stat
                       control_parameters_stat
                       nhamiltonian_stat
                       util_stat
-                      forcefield_stat
                       opt_stat
-                      pot_stat
                       cell_stat
                       chemobjects_stat
                       rigidbody_stat

src/converters/converters.cpp

@@ -17,7 +17,7 @@ namespace liblibra{
 
 namespace libconverters{
 
-
+/*
 void system_to_nuclear(System& syst, Nuclear& nucl){
 
   // Simple data converter - no object creation (nor reduction of dimension)
@@ -45,11 +45,6 @@ void system_to_nuclear(System& syst, Nuclear& nucl){
     nucl.f[3*i+1] = syst.Atoms[i].Atom_RB.rb_force.y; 
     nucl.f[3*i+2] = syst.Atoms[i].Atom_RB.rb_force.z; 
 
-/*
-    nucl.f[3*i+0] = 0;
-    nucl.f[3*i+1] = 1;
-    nucl.f[3*i+2] = 2;
-*/
 
   }// for i
 
@@ -84,7 +79,7 @@ void nuclear_to_system(Nuclear& nucl,System& syst){
 
   }// for i
 }
-
+*/
 
 void IndexError() { PyErr_SetString(PyExc_IndexError, "Index out of range"); }
 void KeyError() { PyErr_SetString(PyExc_KeyError, "Key not found"); }

src/converters/converters.h

@@ -33,11 +33,13 @@ using namespace libdyn;
 namespace libconverters{
 
 
+/*
 void system_to_nuclear(System& syst, Nuclear& nucl);
 void nuclear_to_system(Nuclear& nucl, System& syst);
 
 void system_to_vector_q(System& syst, vector<double>& q);
 void system_to_vector_p(System& syst, vector<double>& p);
+*/
 
 
 

src/converters/libconverters.cpp

@@ -34,12 +34,12 @@ namespace libconverters{
 
 void export_converters_objects(){
 
-  void (*expt_system_to_nuclear_v1)(System& syst, Nuclear& nucl) = &system_to_nuclear;
-  void (*expt_nuclear_to_system_v1)(Nuclear& nucl, System& syst) = &nuclear_to_system;
+  //void (*expt_system_to_nuclear_v1)(System& syst, Nuclear& nucl) = &system_to_nuclear;
+  //void (*expt_nuclear_to_system_v1)(Nuclear& nucl, System& syst) = &nuclear_to_system;
 
 
-  def("system_to_nuclear", expt_system_to_nuclear_v1);
-  def("nuclear_to_system", expt_nuclear_to_system_v1);
+//  def("system_to_nuclear", expt_system_to_nuclear_v1);
+//  def("nuclear_to_system", expt_nuclear_to_system_v1);
 
 
   vector<int> (*expt_Py2Cpp_v1)(boost::python::list x) = &Py2Cpp;

src/dyn/CMakeLists.txt

@@ -16,11 +16,6 @@ ADD_SUBDIRECTORY("thermostat")
 MESSAGE("Going into subdirectory barostat...")
 ADD_SUBDIRECTORY("barostat")
 
-MESSAGE("Going into subdirectory wfcgrid...")
-ADD_SUBDIRECTORY("wfcgrid")
-
-MESSAGE("Going into subdirectory wfcgrid2...")
-ADD_SUBDIRECTORY("wfcgrid2")
 
 #MESSAGE("Going into subdirectory ensemble...")
 #ADD_SUBDIRECTORY("ensemble")
@@ -65,8 +60,6 @@ TARGET_LINK_LIBRARIES(dyn
                       heom
                       qtag
                       gwp
-                      wfcgrid
-                      wfcgrid2
                       barostat thermostat
                       electronic 
                       nuclear
@@ -78,8 +71,6 @@ TARGET_LINK_LIBRARIES(dyn_stat
                       heom_stat
                       qtag_stat
                       gwp_stat
-                      wfcgrid_stat 
-                      wfcgrid2_stat 
                       barostat_stat thermostat_stat 
                       electronic_stat 
                       nuclear_stat 

src/dyn/libdyn.cpp

@@ -37,8 +37,8 @@ using namespace libelectronic;
 //using namespace librigidbody;
 using namespace libthermostat;
 using namespace libbarostat;
-using namespace libwfcgrid;
-using namespace libwfcgrid2;
+//using namespace libwfcgrid;
+//using namespace libwfcgrid2;
 //using namespace libensemble;
 using namespace libgwp;
 using namespace libheom;
@@ -1025,8 +1025,8 @@ void export_Dyn_objects(){
   export_Electronic_objects();
   export_Thermostat_objects();
   export_Barostat_objects();
-  export_Wfcgrid_objects();
-  export_Wfcgrid2_objects();
+  //export_Wfcgrid_objects();
+  //export_Wfcgrid2_objects();
   //export_Ensemble_objects();
   export_gwp_objects();
   export_heom_objects();

src/dyn/libdyn.h

@@ -25,8 +25,8 @@
 #include "electronic/libelectronic.h"
 #include "thermostat/libthermostat.h"
 #include "barostat/libbarostat.h"
-#include "wfcgrid/libwfcgrid.h"
-#include "wfcgrid2/libwfcgrid2.h"
+//#include "wfcgrid/libwfcgrid.h"
+//#include "wfcgrid2/libwfcgrid2.h"
 //#include "ensemble/libensemble.h"
 #include "gwp/libgwp.h"
 #include "heom/libheom.h"

src/liblibra_core.cpp

@@ -51,22 +51,19 @@ using namespace librigidbody;
 
 using namespace libchemobjects;
 using namespace libcell;
-using namespace libpot;
-using namespace libforcefield;
 
 using namespace libcontrol_parameters;
 using namespace libnhamiltonian;
 
-using namespace libatomistic;
 using namespace libmodels;
 
 using namespace libfgr;
 using namespace libivr;
 using namespace libdyn;
 
 using namespace libconverters;
-using namespace libscripts;
-using namespace libqchem_tools;
+//using namespace libscripts;
+//using namespace libqchem_tools;
 using namespace libsolvers;
 using namespace libintegrators;
 
@@ -110,15 +107,11 @@ void export_libra_core_objects(){
   export_chemobjects_objects();
   export_Cell_objects();
 
-  export_Pot_objects();
-  export_forcefield_objects();
-
 
   export_Control_Parameters_objects();
   export_Model_Parameters_objects();
   export_basis_setups_objects();
 
-  export_atomistic_objects();
 
   export_nhamiltonian_objects();
 
@@ -128,8 +121,8 @@ void export_libra_core_objects(){
   export_Dyn_objects();
 
   export_converters_objects();
-  export_scripts_objects();
-  export_qchem_tools_objects();
+//  export_scripts_objects();
+//  export_qchem_tools_objects();
 
   export_solvers_objects();
 

src/liblibra_core.h

@@ -47,17 +47,13 @@
 #include "chemobjects/libchemobjects.h"
 
 #include "cell/libcell.h"
-#include "pot/libpot.h"
-#include "forcefield/libforcefield.h"
 
 #include "control_parameters/libcontrol_parameters.h"
 #include "model_parameters/libmodel_parameters.h"
 #include "basis_setups/libbasis_setups.h"
 #include "libint2_wrappers/liblibint2_wrappers.h"
 
 
-#include "atomistic/libatomistic.h"
-
 #include "nhamiltonian/libnhamiltonian.h"
 
 #include "fgr/libfgr.h"
@@ -67,8 +63,8 @@
 #include "dyn/libdyn.h"
 
 #include "converters/libconverters.h"
-#include "scripts/libscripts.h"
-#include "qchem_tools/libqchem_tools.h"
+//#include "scripts/libscripts.h"
+//#include "qchem_tools/libqchem_tools.h"
 #include "solvers/libsolvers.h"
 
 #include "integrators/libintegrators.h"