Restore multilevel turn-off function (#274)

CMakeLists.txt

@@ -279,3 +279,61 @@ target_include_directories(
    $<BUILD_INTERFACE:${PROJECT_BINARY_DIR}/include>
 )
 
+
+###############################################################################
+########################### Install Instructions ##############################
+###############################################################################
+
+# Build output artifacts
+if (WITH_OBJECT)
+   install(
+      TARGETS
+      "lib-${PROJECT_NAME}-static"
+      "lib-${PROJECT_NAME}-shared"
+      "${PROJECT_NAME}-exe"
+      EXPORT "${PROJECT_NAME}-targets"
+      LIBRARY DESTINATION "${CMAKE_INSTALL_LIBDIR}"
+      ARCHIVE DESTINATION "${CMAKE_INSTALL_LIBDIR}"
+      RUNTIME DESTINATION "${CMAKE_INSTALL_BINDIR}"
+      INCLUDES DESTINATION "${CMAKE_INSTALL_INCLUDEDIR}"
+   )
+else()
+   install(
+      TARGETS
+      "lib-${PROJECT_NAME}-static"
+      "${PROJECT_NAME}-exe"
+      EXPORT "${PROJECT_NAME}-targets"
+      ARCHIVE DESTINATION "${CMAKE_INSTALL_LIBDIR}"
+      RUNTIME DESTINATION "${CMAKE_INSTALL_BINDIR}"
+      INCLUDES DESTINATION "${CMAKE_INSTALL_INCLUDEDIR}"
+   )
+endif()
+install(
+  EXPORT
+  "${PROJECT_NAME}-targets"
+  NAMESPACE
+  "${PROJECT_NAME}::"
+  DESTINATION "${CMAKE_INSTALL_LIBDIR}/cmake/${PROJECT_NAME}"
+)
+install(
+  DIRECTORY
+  "${CMAKE_CURRENT_SOURCE_DIR}/include/"
+  DESTINATION "${CMAKE_INSTALL_INCLUDEDIR}"
+)
+install(
+  DIRECTORY
+  "${CMAKE_CURRENT_BINARY_DIR}/include/"
+  DESTINATION "${CMAKE_INSTALL_INCLUDEDIR}/${module-dir}"
+)
+# Package license files
+install(
+  FILES
+  "COPYING"
+  "COPYING.LESSER"
+  DESTINATION "${CMAKE_INSTALL_DATADIR}/licenses/${PROJECT_NAME}"
+)
+
+##############################################################################
+################################ Testing #####################################
+##############################################################################
+

src/algos/search_conformers.f90

@@ -281,7 +281,7 @@ subroutine crest_multilevel_wrap(env,ensnam,level)
 end subroutine crest_multilevel_wrap
 
 !========================================================================================!
-subroutine crest_multilevel_oloop(env,ensnam,multilevel)
+subroutine crest_multilevel_oloop(env,ensnam,multilevel_in)
 !*******************************************************
 !* multilevel optimization loop.
 !* construct consecutive optimizations starting with
@@ -297,18 +297,19 @@ subroutine crest_multilevel_oloop(env,ensnam,multilevel)
   implicit none
   type(systemdata) :: env 
   character(len=*),intent(in) :: ensnam
-  logical,intent(in) :: multilevel(6)
+  logical,intent(in) :: multilevel_in(6)
   integer :: nat,nall
   real(wp),allocatable :: eread(:)
   real(wp),allocatable :: xyz(:,:,:)
   integer,allocatable  :: at(:)
   logical :: dump,pr
   character(len=128) :: inpnam,outnam
-  integer :: i,l
+  integer :: i,l,k
   real(wp) :: ewinbackup,rthrbackup
   real(wp) :: hlowbackup
   integer :: microbackup
   integer :: optlevelbackup
+  logical :: multilevel(6)
 
   interface 
     subroutine crest_refine(env,input,output)
@@ -327,6 +328,15 @@ end subroutine crest_refine
   hlowbackup     = env%calc%hlow_opt
   microbackup    = env%calc%micro_opt
 
+!>--- set multilevels, or enforce just one
+  multilevel(:) = .false.
+  if(env%multilevelopt)then
+     multilevel(:) = multilevel_in(:)    
+  else
+    k = optlevmap_alt(env%optlev)
+    multilevel(k) = .true.
+  endif
+
   pr = .false.
   l = count(multilevel)
   if( l > 1 )then

src/classes.f90

@@ -522,7 +522,7 @@ module crest_data
     logical :: legacy = .false.       !> switch between the original system call routines of crest and newer, e.g. tblite implementations
     logical :: metadynset            !> is the number of MTDs already set (V2) ?
     logical :: methautocorr          !> try to automatically include Methyl equivalencies in CREGEN ?
-    logical :: multilevelopt         !> perform the multileveloptimization
+    logical :: multilevelopt =.true. !> perform the multileveloptimization
     logical :: newcregen = .false.   !> use the CREGEN rewrite
     logical :: NCI                   !> NCI special usage
     logical :: niceprint             !> make a nice progress-bar printout

src/confparse.f90

@@ -1350,7 +1350,7 @@ subroutine parseflags(env,arg,nra)
           env%forceconst = xx(1)
         end if
         write (*,'(2x,a,f6.4,a)') '-fc ',env%forceconst,': selected force constant in Eh'
-      case ('-nomlo')   !> turn off multilevel optimization
+      case ('-nomlo','-no-multilevel')   !> turn off multilevel optimization
         env%multilevelopt = .false.
       case ('-normmd')  !> set number of normMDs
         env%rotamermds = .true.

src/parsing/parse_maindata.f90

@@ -218,6 +218,8 @@ subroutine parse_main_bool(env,key,val)
       if (val) then
         call read_restart(env)
       end if
+    case ('multilevelopt')
+      env%multilevelopt = val 
     end select
     return
   end subroutine parse_main_bool

subprojects/.gitignore

@@ -7,6 +7,7 @@ s-dftd3.wrap
 test-drive.wrap
 mctc-lib.wrap
 xhcff
+lammps*
 
 !lwoniom
 !gfn0