Fix for crest-lab#320 (crest-lab#322)

grimme-lab · Jul 19, 2024 · f1b6928 · f1b6928
2 parents 95163db + 31fede0
commit f1b6928
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Showing 35 changed files with 3,709 additions and 196 deletions.
diff --git a/src/algos/CMakeLists.txt b/src/algos/CMakeLists.txt
@@ -28,6 +28,7 @@ list(APPEND srcs
   "${dir}/search_1.f90"
   "${dir}/search_mecp.f90"
   "${dir}/setuptest.f90"
+  "${dir}/protonate.f90"
   "${dir}/hessian_tools.f90"
   "${dir}/ConfSolv.F90"
   "${dir}/search_conformers.f90"

diff --git a/src/algos/meson.build b/src/algos/meson.build
@@ -26,6 +26,7 @@ srcs += files(
   'search_1.f90',
   'search_mecp.f90',
   'setuptest.f90',
+  'protonate.f90',
   'hessian_tools.f90',
   'ConfSolv.F90',
   'search_conformers.f90',

diff --git a/src/algos/optimization.f90 b/src/algos/optimization.f90
@@ -140,6 +140,7 @@ subroutine crest_ensemble_optimization(env,tim)
   use crest_calculator
   use strucrd
   use optimize_module
+  use parallel_interface
   implicit none
   type(systemdata),intent(inout) :: env
   type(timer),intent(inout)      :: tim