VASP package: Zen4 Support (#36800)

* zen4 support for vasp
* encourage openmp support in fftw/blas when +openmp
* enable gamma and non-collinear builds

1 files changed, 89 insertions, 19 deletions

diff --git a/var/spack/repos/builtin/packages/vasp/package.py b/var/spack/repos/builtin/packages/vasp/package.py
index aa70138c80..0a8f5393a7 100644
--- a/var/spack/repos/builtin/packages/vasp/package.py
+++ b/var/spack/repos/builtin/packages/vasp/package.py
@@ -21,6 +21,7 @@ class Vasp(MakefilePackage):
     manual_download = True
 
     version("6.3.2", sha256="f7595221b0f9236a324ea8afe170637a578cdd5a837cc7679e7f7812f6edf25a")
+    version("6.3.0", sha256="adcf83bdfd98061016baae31616b54329563aa2739573f069dd9df19c2071ad3")
     version("6.2.0", sha256="49e7ba351bd634bc5f5f67a8ef1e38e64e772857a1c02f602828898a84197e25")
     version("6.1.1", sha256="e37a4dfad09d3ad0410833bcd55af6b599179a085299026992c2d8e319bf6927")
     version("5.4.4.pl2", sha256="98f75fd75399a23d76d060a6155f4416b340a1704f256a00146f89024035bc8e")
@@ -34,10 +35,21 @@ class Vasp(MakefilePackage):
     )
 
     variant("openmp", default=False, description="Enable openmp build")
+    with when("+openmp"):
+        conflicts("^fftw~openmp")
+        conflicts("^amdfftw~openmp")
+        conflicts("^amdblis threads=none")
+        conflicts("^amdblis threads=pthreads")
+        conflicts("^openblas threads=none")
+        conflicts("^openblas threads=pthreads")
 
     variant("scalapack", default=False, description="Enables build with SCALAPACK")
 
     variant("cuda", default=False, description="Enables running on Nvidia GPUs")
+    variant("fftlib", default=False, description="Enables fftlib build")
+    with when("+fftlib"):
+        conflicts("@:6.1.1", msg="fftlib support started from 6.2.0")
+        conflicts("~openmp", msg="fftlib is intended to be used with openmp")
 
     variant(
         "vaspsol",
@@ -45,7 +57,6 @@ class Vasp(MakefilePackage):
         description="Enable VASPsol implicit solvation model\n"
         "https://github.com/henniggroup/VASPsol",
     )
-
     variant("shmem", default=True, description="Enable use_shmem build flag")
 
     depends_on("rsync", type="build")
@@ -83,28 +94,61 @@ class Vasp(MakefilePackage):
             filter_file("/opt/pgi/qd-2.3.17/install/lib", spec["qd"].prefix.lib, make_include)
         elif "%aocc" in spec:
             if "+openmp" in spec:
-                copy(
-                    join_path("arch", "makefile.include.linux_gnu_omp"),
-                    join_path("arch", "makefile.include.linux_aocc_omp"),
-                )
-                make_include = join_path("arch", "makefile.include.linux_aocc_omp")
+                if "@6.3.0" in spec:
+                    copy(
+                        join_path("arch", "makefile.include.gnu_ompi_aocl_omp"),
+                        join_path("arch", "makefile.include.linux_aocc_omp"),
+                    )
+                    make_include = join_path("arch", "makefile.include.linux_aocc_omp")
+
+                elif "@6.3.2:" in spec:
+                    make_include = join_path("arch", "makefile.include.aocc_ompi_aocl_omp")
+                else:
+                    copy(
+                        join_path("arch", "makefile.include.linux_gnu_omp"),
+                        join_path("arch", "makefile.include.linux_aocc_omp"),
+                    )
+                    make_include = join_path("arch", "makefile.include.linux_aocc_omp")
             else:
-                copy(
-                    join_path("arch", "makefile.include.linux_gnu"),
-                    join_path("arch", "makefile.include.linux_aocc"),
-                )
-                make_include = join_path("arch", "makefile.include.linux_aocc")
-            filter_file("gcc", "{0} {1}".format(spack_cc, "-Mfree"), make_include, string=True)
-            filter_file("g++", spack_cxx, make_include, string=True)
+                if "@6.3.0:" in spec:
+                    copy(
+                        join_path("arch", "makefile.include.gnu_ompi_aocl"),
+                        join_path("arch", "makefile.include.linux_aocc"),
+                    )
+                    make_include = join_path("arch", "makefile.include.linux_aocc")
+                if "@6.3.2:" in spec:
+                    make_include = join_path("arch", "makefile.include.aocc_ompi_aocl")
+                else:
+                    copy(
+                        join_path("arch", "makefile.include.linux_gnu"),
+                        join_path("arch", "makefile.include.linux_aocc"),
+                    )
+                    make_include = join_path("arch", "makefile.include.linux_aocc_omp")
+            filter_file("^CC_LIB[ ]{0,}=.*$", "CC_LIB={0}".format(spack_cc), make_include)
+            if "@6.3.0:" in spec:
+                filter_file("gcc", "{0} {1}".format(spack_fc, "-Mfree"), make_include, string=True)
+            else:
+                filter_file("gcc", "{0}".format(spack_fc), make_include, string=True)
+                filter_file("g++", spack_cxx, make_include, string=True)
+
             filter_file("^CFLAGS_LIB[ ]{0,}=.*$", "CFLAGS_LIB = -O3", make_include)
-            filter_file("^FFLAGS_LIB[ ]{0,}=.*$", "FFLAGS_LIB = -O2", make_include)
+            filter_file("^FFLAGS_LIB[ ]{0,}=.*$", "FFLAGS_LIB = -O3", make_include)
             filter_file("^OFLAG[ ]{0,}=.*$", "OFLAG = -O3", make_include)
             filter_file(
                 "^FC[ ]{0,}=.*$", "FC = {0}".format(spec["mpi"].mpifc), make_include, string=True
             )
             filter_file(
-                "^FCL[ ]{0,}=.*$", "FCL = {0}".format(spec["mpi"].mpifc), make_include, string=True
+                "^FCL[ ]{0,}=.*$",
+                '"FCL = {0}".format(spec["mpi"].mpifc)',
+                make_include,
+                string=True,
+            )
+            filter_file(
+                "-fallow-argument-mismatch", " -fno-fortran-main", make_include, string=True
             )
+
+            filter_file("^OBJECTS_LIB[ ]{0,}=.*$", "OBJECTS_LIB ?=", make_include)
+            filter_file("-march=native", " ", make_include)
         else:
             if "+openmp" in spec:
                 make_include = join_path(
@@ -130,7 +174,7 @@ class Vasp(MakefilePackage):
         filter_file("^FFTW[ ]{0,}?=.*$", "FFTW ?=", "makefile.include")
         filter_file("^MPI_INC[ ]{0,}=.*$", "MPI_INC ?=", "makefile.include")
         filter_file("-DscaLAPACK.*$\n", "", "makefile.include")
-        filter_file("^SCALAPACK[ ]{0,}=.*$", "SCALAPACK ?=", "makefile.include")
+        filter_file("^SCALAPACK[ ]{0,} =.*$", "SCALAPACK ?=", "makefile.include")
 
         if "+cuda" in spec:
             filter_file("^OBJECTS_GPU[ ]{0,}=.*$", "OBJECTS_GPU ?=", "makefile.include")
@@ -139,6 +183,14 @@ class Vasp(MakefilePackage):
 
             filter_file("^CFLAGS[ ]{0,}=.*$", "CFLAGS ?=", "makefile.include")
 
+        if "+fftlib" in spec:
+            filter_file("^#FCL[ ]{0,}=fftlib.o", "FCL += fftlib/fftlib.o", "makefile.include")
+            filter_file("^#CXX_FFTLIB", "CXX_FFTLIB", "makefile.include")
+            filter_file("^#INCS_FFTLIB", "INCS_FFTLIB", "makefile.include")
+            filter_file("^#LIBS", "LIBS", "makefile.include")
+            filter_file(
+                "LIBS[ ]{0,}=.*$", "LIBS=-lstdc++ fftlib/fftlib.o -ldl", "makefile.include"
+            )
         if "+vaspsol" in spec:
             copy("VASPsol/src/solvation.F", "src/")
 
@@ -160,9 +212,20 @@ class Vasp(MakefilePackage):
         if "%nvhpc" in self.spec:
             cpp_options.extend(['-DHOST=\\"LinuxPGI\\"', "-DPGI16", "-Dqd_emulate"])
         elif "%aocc" in self.spec:
-            cpp_options.extend(['-DHOST=\\"LinuxGNU\\"', "-Dfock_dblbuf"])
+            cpp_options.extend(
+                [
+                    '-DHOST=\\"LinuxAMD\\"',
+                    "-Dfock_dblbuf",
+                    "-Dsysv",
+                    "-Dshmem_bcast_buffer",
+                    "-DNGZhalf",
+                ]
+            )
+            if "@6.3.0:" and "^amdfftw@4.0:" in self.spec:
+                cpp_options.extend(["-Dfftw_cache_plans", "-Duse_fftw_plan_effort"])
             if "+openmp" in self.spec:
                 cpp_options.extend(["-D_OPENMP"])
+            cpp_options.extend(["-Mfree "])
         else:
             cpp_options.append('-DHOST=\\"LinuxGNU\\"')
 
@@ -176,11 +239,16 @@ class Vasp(MakefilePackage):
         elif "%nvhpc" in spec:
             fflags.extend(["-Mnoupcase", "-Mbackslash", "-Mlarge_arrays"])
         elif "%aocc" in spec:
-            fflags.extend(["-fno-fortran-main", "-Mbackslash", "-ffast-math"])
+            fflags.extend(["-fno-fortran-main", "-Mbackslash"])
+            objects_lib = ["linpack_double.o", "getshmem.o"]
+            spack_env.set("OBJECTS_LIB", " ".join(objects_lib))
 
         spack_env.set("BLAS", spec["blas"].libs.ld_flags)
         spack_env.set("LAPACK", spec["lapack"].libs.ld_flags)
-        spack_env.set("FFTW", spec["fftw-api"].prefix)
+        if "^amdfftw" in spec:
+            spack_env.set("AMDFFTW_ROOT", spec["fftw-api"].prefix)
+        else:
+            spack_env.set("FFTW", spec["fftw-api"].libs.ld_flags)
         spack_env.set("MPI_INC", spec["mpi"].prefix.include)
 
         if "%nvhpc" in spec:
@@ -217,6 +285,8 @@ class Vasp(MakefilePackage):
 
         if spec.satisfies("%gcc@10:"):
             fflags.append("-fallow-argument-mismatch")
+        if spec.satisfies("%aocc"):
+            fflags.append("-fno-fortran-main -Mbackslash -ffunc-args-alias")
 
         # Finally
         spack_env.set("CPP_OPTIONS", " ".join(cpp_options))