Merge branch 'develop' into remove-message-package

lib/README

@@ -35,6 +35,8 @@ kokkos        Kokkos package for GPU and many-core acceleration
                 from Kokkos development team (Sandia)
 linalg        set of BLAS and LAPACK routines needed by ATC package
                 from Axel Kohlmeyer (Temple U)
+mdi           hooks to the MDI library, used by MDI package
+                from Taylor Barnes (MolSSI at Virginia Tech)
 molfile       hooks to VMD molfile plugins, used by the MOLFILE package
                 from Axel Kohlmeyer (Temple U) and the VMD development team
 mscg          hooks to the MSCG library, used by fix_mscg command

lib/gpu/Makefile.hip

@@ -28,6 +28,11 @@ HIP_HOST_INCLUDE += -I./
 # path to hipcub
 HIP_HOST_INCLUDE += -I$(HIP_PATH)/../include
 
+ifeq (amd,$(HIP_PLATFORM))
+	# newer version of ROCm (5.1+) require c++14 for rocprim
+	HIP_OPTS += -std=c++14
+endif
+
 # use mpi
 HIP_HOST_OPTS += -DMPI_GERYON -DUCL_NO_EXIT
 # this settings should match LAMMPS Makefile

lib/mdi/Install.py

@@ -34,13 +34,12 @@ make lib-meam args="-m ifort"   # build MEAM lib with custom Makefile.ifort (usi
 
 # settings
 
-version = "1.2.9"
+version = "1.3.0"
 url = "https://github.com/MolSSI-MDI/MDI_Library/archive/v%s.tar.gz" % version
 
 # known checksums for different MDI versions. used to validate the download.
 checksums = { \
-              '1.2.7' : '2f3177b30ccdbd6ae28ea3bdd5fed0db', \
-              '1.2.9' : 'ddfa46d6ee15b4e59cfd527ec7212184', \
+              '1.3.0' : '8a8da217148bd9b700083b67d795af5e', \
               }
 
 # print error message or help