vasp: New package. (#15187)

* vasp: New package.

* Remove unneeded `#noqa`

Co-authored-by: Adam J. Stewart <ajstewart426@gmail.com>

* Removed a completely needless tty.debug()

* Add compiler conflicts() and minute fixes

Co-authored-by: Adam J. Stewart <ajstewart426@gmail.com>

1 files changed, 138 insertions, 0 deletions

diff --git a/var/spack/repos/builtin/packages/vasp/package.py b/var/spack/repos/builtin/packages/vasp/package.py
new file mode 100644
index 0000000000..22b17ee88b
--- /dev/null
+++ b/var/spack/repos/builtin/packages/vasp/package.py
@@ -0,0 +1,138 @@
+# Copyright 2013-2019 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)
+
+from spack import *
+import os
+
+
+class Vasp(MakefilePackage):
+    """
+    The Vienna Ab initio Simulation Package (VASP)
+    is a computer program for atomic scale materials modelling,
+    e.g. electronic structure calculations
+    and quantum-mechanical molecular dynamics, from first principles.
+    """
+
+    homepage = "http://vasp.at"
+    url      = "file://{0}/vasp.5.4.4.tar.gz".format(os.getcwd())
+
+    version('5.4.4', sha256='5bd2449462386f01e575f9adf629c08cb03a13142806ffb6a71309ca4431cfb3')
+
+    resource(name='vaspsol',
+             git='https://github.com/henniggroup/VASPsol.git',
+             tag='V1.0',
+             when='+vaspsol')
+
+    variant('scalapack', default=False,
+            description='Enables build with SCALAPACK')
+
+    variant('cuda', default=False,
+            description='Enables running on Nvidia GPUs')
+
+    variant('vaspsol', default=False,
+            description='Enable VASPsol implicit solvation model\n'
+            'https://github.com/henniggroup/VASPsol')
+
+    depends_on('rsync', type='build')
+    depends_on('blas')
+    depends_on('lapack')
+    depends_on('fftw')
+    depends_on('mpi', type=('build', 'link', 'run'))
+    depends_on('netlib-scalapack', when='+scalapack')
+    depends_on('cuda', when='+cuda')
+
+    conflicts('%gcc@:8', msg='GFortran before 9.x does not support all features needed to build VASP')
+    conflicts('+vaspsol', when='+cuda', msg='+vaspsol only available for CPU')
+
+    parallel = False
+
+    def edit(self, spec, prefix):
+
+        if '%gcc' in spec:
+            make_include = join_path('arch', 'makefile.include.linux_gnu')
+        else:
+            make_include = join_path('arch',
+                                     'makefile.include.linux_' +
+                                     spec.compiler.name)
+
+        os.rename(make_include, 'makefile.include')
+
+        # This bunch of 'filter_file()' is to make these options settable
+        # as environment variables
+        filter_file('^CPP_OPTIONS[ ]{0,}=[ ]{0,}',
+                    'CPP_OPTIONS ?= ',
+                    'makefile.include')
+
+        filter_file('^LIBDIR[ ]{0,}=.*$', '', 'makefile.include')
+        filter_file('^BLAS[ ]{0,}=.*$', 'BLAS ?=', 'makefile.include')
+        filter_file('^LAPACK[ ]{0,}=.*$', 'LAPACK ?=', 'makefile.include')
+        filter_file('^FFTW[ ]{0,}?=.*$', 'FFTW ?=', 'makefile.include')
+        filter_file('^MPI_INC[ ]{0,}=.*$', 'MPI_INC ?=', 'makefile.include')
+        filter_file('-DscaLAPACK.*$\n', '', 'makefile.include')
+        filter_file('^SCALAPACK*$', '', 'makefile.include')
+
+        if '+cuda' in spec:
+            filter_file('^OBJECTS_GPU[ ]{0,}=.*$',
+                        'OBJECTS_GPU ?=',
+                        'makefile.include')
+
+            filter_file('^CPP_GPU[ ]{0,}=.*$',
+                        'CPP_GPU ?=',
+                        'makefile.include')
+
+            filter_file('^CFLAGS[ ]{0,}=.*$',
+                        'CFLAGS ?=',
+                        'makefile.include')
+
+        if '+vaspsol' in spec:
+            copy('VASPsol/src/solvation.F', 'src/')
+
+    def setup_build_environment(self, spack_env):
+        spec = self.spec
+
+        cpp_options = ['-DHOST=\\"LinuxGNU\\"', '-DMPI -DMPI_BLOCK=8000',
+                       '-Duse_collective', '-DCACHE_SIZE=4000',
+                       '-Davoidalloc', '-Duse_bse_te',
+                       '-Dtbdyn', '-Duse_shmem']
+
+        cflags = ['-fPIC', '-DADD_']
+
+        spack_env.set('BLAS', spec['blas'].libs.ld_flags)
+        spack_env.set('LAPACK', spec['lapack'].libs.ld_flags)
+        spack_env.set('FFTW', spec['fftw'].prefix)
+        spack_env.set('MPI_INC', spec['mpi'].prefix.include)
+
+        if '+scalapack' in spec:
+            cpp_options.append('-DscaLAPACK')
+            spack_env.set('SCALAPACK', spec['netlib-scalapack'].libs.ld_flags)
+
+        if '+cuda' in spec:
+            cpp_gpu = ['-DCUDA_GPU', '-DRPROMU_CPROJ_OVERLAP',
+                       '-DCUFFT_MIN=28', '-DUSE_PINNED_MEMORY']
+
+            objects_gpu = ['fftmpiw.o', 'fftmpi_map.o', 'fft3dlib.o',
+                           'fftw3d_gpu.o', 'fftmpiw_gpu.o']
+
+            cflags.extend(['-DGPUSHMEM=300', '-DHAVE_CUBLAS'])
+
+            spack_env.set('CUDA_ROOT', spec['cuda'].prefix)
+            spack_env.set('CPP_GPU', ' '.join(cpp_gpu))
+            spack_env.set('OBJECTS_GPU', ' '.join(objects_gpu))
+
+        if '+vaspsol' in spec:
+            cpp_options.append('-Dsol_compat')
+
+        # Finally
+        spack_env.set('CPP_OPTIONS', ' '.join(cpp_options))
+        spack_env.set('CFLAGS', ' '.join(cflags))
+
+    def build(self, spec, prefix):
+        if '+cuda' in self.spec:
+            make('gpu', 'gpu_ncl')
+        else:
+            make()
+
+    def install(self, spec, prefix):
+        install_tree('bin/', prefix.bin)