Create Castep package (#41230)

* Create package.py
* Update package.py
  Post review fixes.
* Style fixes.

1 files changed, 95 insertions, 0 deletions

diff --git a/var/spack/repos/builtin/packages/castep/package.py b/var/spack/repos/builtin/packages/castep/package.py
new file mode 100644
index 0000000000..66689fb48c
--- /dev/null
+++ b/var/spack/repos/builtin/packages/castep/package.py
@@ -0,0 +1,95 @@
+# Copyright 2013-2023 Lawrence Livermore National Security, LLC and other
+# Spack Project Developers. See the top-level COPYRIGHT file for details.
+#
+# SPDX-License-Identifier: (Apache-2.0 OR MIT)
+
+import os
+
+from spack.package import *
+
+
+class Castep(MakefilePackage):
+    """
+    CASTEP is a leading code for calculating the
+    properties of materials from first principles.
+    Using density functional theory, it can simulate
+    a wide range of properties of materials
+    proprieties including energetics, structure at
+    the atomic level, vibrational properties,
+    electronic response properties etc.
+    """
+
+    homepage = "http://castep.org"
+    url = f"file://{os.getcwd()}/CASTEP-21.11.tar.gz"
+    manual_download = True
+
+    version("21.11", sha256="d909936a51dd3dff7a0847c2597175b05c8d0018d5afe416737499408914728f")
+    version(
+        "19.1.1.rc2", sha256="1fce21dc604774e11b5194d5f30df8a0510afddc16daf3f8b9bbb3f62748f86a"
+    )
+
+    variant("mpi", default=True, description="Enable MPI build")
+    depends_on("rsync", type="build")
+    depends_on("blas")
+    depends_on("lapack")
+    depends_on("fftw-api")
+    depends_on("mpi", type=("build", "link", "run"), when="+mpi")
+
+    parallel = True
+
+    def edit(self, spec, prefix):
+        if spec.satisfies("%gcc"):
+            dlmakefile = FileFilter("LibSource/dl_mg-2.0.3/platforms/castep.inc")
+            dlmakefile.filter(r"MPIFLAGS = -DMPI", "MPIFLAGS = -fallow-argument-mismatch -DMPI")
+            if self.spec.satisfies("@20:"):
+                platfile = FileFilter("obj/platforms/linux_x86_64_gfortran.mk")
+            else:
+                platfile = FileFilter("obj/platforms/linux_x86_64_gfortran9.0.mk")
+            platfile.filter(r"^\s*OPT_CPU\s*=.*", "OPT_CPU = ")
+            platfile.filter(r"^\s*FFLAGS_E\s*=.*", "FFLAGS_E = -fallow-argument-mismatch ")
+        elif spec.satisfies("%intel"):
+            if self.spec.satisfies("@20:"):
+                platfile = FileFilter("obj/platforms/linux_x86_64_ifort.mk")
+            else:
+                platfile = FileFilter("obj/platforms/linux_x86_64_ifort19.mk")
+            platfile.filter(r"^\s*OPT_CPU\s*=.*", "OPT_CPU = ")
+
+    @property
+    def build_targets(self):
+        spec = self.spec
+        targetlist = [f"PWD={self.stage.source_path}"]
+
+        if "+mpi" in spec:
+            targetlist.append("COMMS_ARCH=mpi")
+
+        targetlist.append(f"FFTLIBDIR={spec['fftw-api'].prefix.lib}")
+        targetlist.append(f"MATHLIBDIR={spec['blas'].prefix.lib}")
+
+        if "^mkl" in spec:
+            targetlist.append("FFT=mkl")
+            if self.spec.satisfies("@20:"):
+                targetlist.append("MATHLIBS=mkl")
+            else:
+                targetlist.append("MATHLIBS=mkl10")
+        else:
+            targetlist.append("FFT=fftw3")
+            targetlist.append("MATHLIBS=openblas")
+
+        if spec.satisfies("target=x86_64:"):
+            if spec.satisfies("platform=linux"):
+                if spec.satisfies("%gcc"):
+                    if self.spec.satisfies("@20:"):
+                        targetlist.append("ARCH=linux_x86_64_gfortran")
+                    else:
+                        targetlist.append("ARCH=linux_x86_64_gfortran9.0")
+                if spec.satisfies("%intel"):
+                    if self.spec.satisfies("@20:"):
+                        targetlist.append("ARCH=linux_x86_64_ifort")
+                    else:
+                        targetlist.append("ARCH=linux_x86_64_ifort19")
+
+        return targetlist
+
+    def install(self, spec, prefix):
+        mkdirp(prefix.bin)
+        make("install", "install-tools", *self.build_targets, "INSTALL_DIR={0}".format(prefix.bin))