changed defaults to be consistent with the libpvol publication (#396)

Default build of https://github.com/neudecker-group/libpvol enabled for conformational sampling with external pressure!
crest-lab · Jan 29, 2025 · ad64421 · ad64421
2 parents 2fdb721 + 0f172da
commit ad64421
Show file tree

Hide file tree

Showing 7 changed files with 9 additions and 9 deletions.
diff --git a/config/CMakeLists.txt b/config/CMakeLists.txt
@@ -34,7 +34,7 @@ option(WITH_TBLITE  "Enable support for tblite"   TRUE)
 option(WITH_TOMLF   "Enable support for toml-f"   TRUE)
 option(WITH_GFN0    "Enable support for GFN0-xTB" TRUE)
 option(WITH_GFNFF   "Enable support for GFN-FF"   TRUE)
-option(WITH_LIBPVOL "Enable support for LIBPVOL"  FALSE)
+option(WITH_LIBPVOL "Enable support for LIBPVOL"  TRUE)
 option(WITH_LWONIOM "Enable support for lwONIOM"  TRUE)
 option(WITH_TESTS   "Enable unit tests"           TRUE)
 

diff --git a/config/meson.build b/config/meson.build
@@ -244,7 +244,7 @@ if get_option('WITH_LIBPVOL')
  add_project_arguments('-DWITH_LIBPVOL', language: 'fortran')
  libpvol_dep = dependency(
    'libpvol',
-   fallback: ['libpvol', 'libpvollib_dep'],
+   fallback: ['libpvol', 'libpvol_dep'],
    default_options: ['default_library=static'],
  )
  exe_deps += libpvol_dep

diff --git a/meson_options.txt b/meson_options.txt
@@ -62,7 +62,7 @@ option(
 option(
   'WITH_LIBPVOL',
   type: 'boolean',
-  value: false,
+  value: true,
   description: 'build with libpvol integration',
 )
 

diff --git a/src/calculator/calc_type.f90 b/src/calculator/calc_type.f90
@@ -160,7 +160,7 @@ module calc_type
 
 !>--- libpvol data
     integer  :: pvmodel = 1            !> libpvol model type (0=XHCFF, 1=PV)
-    integer  :: ngrid = 230            !> lebedev grid points per atom
+    integer  :: ngrid = 1202           !> lebedev grid points per atom
     real(wp) :: extpressure = 0.0_wp   !> hydorstatic pressure in Gpa
     real(wp) :: proberad = 1.5_wp      !> proberadius in Angstroem
     integer  :: vdwset = 0             !> Type of VDW radii -> 0 (default) D3, 1 -> Bondi

diff --git a/subprojects/libpvol.wrap b/subprojects/libpvol.wrap
@@ -0,0 +1,4 @@
+[wrap-git]
+directory = pvol
+url = https://github.com/neudecker-group/libpvol.git
+revision = head
diff --git a/subprojects/pvol b/subprojects/pvol
diff --git a/subprojects/xhcff.wrap b/subprojects/xhcff.wrap
+0 −0		python/pylibpvol/__init__.py
+0 −0		python/pylibpvol/ase_calculator.py
+0 −0		python/pylibpvol/bindings.py
+25 −9		python/pylibpvol/calculator.py
+1 −1		test/main.cpp