update build support for using LAPACK with RHEO instead of GSL

cmake/CMakeLists.txt

@@ -497,7 +497,7 @@ if((CMAKE_CXX_COMPILER_ID STREQUAL "Intel") AND (CMAKE_CXX_STANDARD GREATER_EQUA
           PROPERTIES COMPILE_OPTIONS "-std=c++14")
 endif()
 
-if(PKG_ATC OR PKG_AWPMD OR PKG_ML-QUIP OR PKG_ML-POD OR PKG_ELECTRODE OR BUILD_TOOLS)
+if(PKG_ATC OR PKG_AWPMD OR PKG_ML-QUIP OR PKG_ML-POD OR PKG_ELECTRODE OR PKG_RHEO OR BUILD_TOOLS)
   enable_language(C)
   if (NOT USE_INTERNAL_LINALG)
     find_package(LAPACK)
@@ -572,7 +572,7 @@ else()
 endif()
 
 foreach(PKG_WITH_INCL KSPACE PYTHON ML-IAP VORONOI COLVARS ML-HDNNP MDI MOLFILE NETCDF
-        PLUMED QMMM ML-QUIP SCAFACOS MACHDYN VTK KIM COMPRESS ML-PACE LEPTON RHEO EXTRA-COMMAND)
+        PLUMED QMMM ML-QUIP SCAFACOS MACHDYN VTK KIM COMPRESS ML-PACE LEPTON EXTRA-COMMAND)
   if(PKG_${PKG_WITH_INCL})
     include(Packages/${PKG_WITH_INCL})
   endif()

cmake/Modules/Packages/RHEO.cmake

@@ -1,2 +0,0 @@
-find_package(GSL 2.6 REQUIRED)
-target_link_libraries(lammps PRIVATE GSL::gsl)

cmake/presets/mingw-cross.cmake

@@ -67,6 +67,7 @@ set(WIN_PACKAGES
   REACTION
   REAXFF
   REPLICA
+  RHEO
   RIGID
   SHOCK
   SMTBQ

cmake/presets/most.cmake

@@ -60,6 +60,7 @@ set(ALL_PACKAGES
   REACTION
   REAXFF
   REPLICA
+  RHEO
   RIGID
   SHOCK
   SPH

cmake/presets/windows.cmake

@@ -60,6 +60,7 @@ set(WIN_PACKAGES
   REACTION
   REAXFF
   REPLICA
+  RHEO
   RIGID
   SHOCK
   SMTBQ

lib/rheo/Makefile.lammps

@@ -1,14 +1,5 @@
-# Settings that the LAMMPS build will import when this package is installed
+# Settings that the LAMMPS build will import when this package library is used
 
-ifeq ($(strip $(shell pkg-config --version)),)
-  # manual configuration w/o pkg-config/pkgconf
-  # change this to -I/path/to/your/lib/gsl/include/
-  rheo_SYSINC = -I../../lib/rheo/gsl/include/
-
-  # change this to -L/path/to/your/lib/gsl/lib/
-  rheo_SYSLIB = -L../../lib/rheo/gsl/lib/ -lgsl -lgslcblas
-else
-  # autodetect GSL settings from pkg-config/pkgconf
-  rheo_SYSINC = $(shell pkg-config --cflags gsl)
-  rheo_SYSLIB = $(shell pkg-config --libs gsl)
-endif
+rheo_SYSINC =
+rheo_SYSLIB = -llinalg
+rheo_SYSPATH = -L../../lib/linalg$(LIBOBJDIR)

lib/rheo/Makefile.lammps.empty

@@ -0,0 +1,5 @@
+# Settings that the LAMMPS build will import when this package library is used
+
+rheo_SYSINC =
+rheo_SYSLIB =
+rheo_SYSPATH =

lib/rheo/Makefile.lammps.installed

@@ -0,0 +1,5 @@
+# Settings that the LAMMPS build will import when this package library is used
+
+rheo_SYSINC =
+rheo_SYSLIB = -lblas -llapack
+rheo_SYSPATH =

lib/rheo/Makefile.lammps.linalg

@@ -0,0 +1,5 @@
+# Settings that the LAMMPS build will import when this package library is used
+
+rheo_SYSINC =
+rheo_SYSLIB = -llinalg
+rheo_SYSPATH = -L../../lib/linalg$(LIBOBJDIR)

lib/rheo/README

@@ -1,7 +1,5 @@
-This directory has a Makefile.lammps file with settings that allows LAMMPS to
-dynamically link to the GSL library.  This is required to use the RHEO package
-in a LAMMPS input script.  If you have the pkg-config command available, it
-will automatically import the GSL settings. Otherwise they will have to be
-added manually.
-
-See the header of Makefile.lammps for more info.
+This directory has multiple Makefile.lammps variant files with settings that
+allows LAMMPS to link with a BLAS/LAPACK or compatible library or the bundled
+linalg library (which is subset of BLAS/LAPACK). Copy the suitable file
+to Makefile.lammps and edit, if needed.
+This is required to use the RHEO package in a LAMMPS input script.