cpmd: new package (#21138)

var/spack/repos/builtin/packages/cpmd/package.py

@@ -0,0 +1,100 @@
+# Copyright 2013-2021 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 Cpmd(MakefilePackage):
+    """The CPMD code is a parallelized plane wave / pseudopotential
+    implementation of Density Functional Theory, particularly
+    designed for ab-initio molecular dynamics.
+    Move to new directory, download CPMD main archive and patch.to.XXXXs
+    manually, and run Spack"""
+
+    homepage = "https://www.cpmd.org/wordpress/"
+    basedir = os.getcwd()
+    url = "file://{0}/cpmd-v4.3.tar.gz".format(basedir)
+
+    version('4.3', sha256='4f31ddf045f1ae5d6f25559d85ddbdab4d7a6200362849df833632976d095df4')
+
+    variant('omp', description='Enables the use of OMP instructions',
+            default=False)
+    variant('mpi', description='Build with MPI support', default=False)
+
+    depends_on('lapack')
+    depends_on('mpi', when='+mpi')
+
+    conflicts('^openblas threads=none', when='+omp')
+    conflicts('^openblas threads=pthreads', when='+omp')
+
+    patch('file://{0}/patch.to.4612'.format(basedir), sha256='3b7d91e04c40418ad958069234ec7253fbf6c4be361a1d5cfd804774eeb44915', level=0, when='@4.3')
+    patch('file://{0}/patch.to.4615'.format(basedir), sha256='5ec5790fb6ca64632bcc1b0f5b8f3423c54455766a0979ff4136624bbe8d49eb', level=0, when='@4.3')
+    patch('file://{0}/patch.to.4616'.format(basedir), sha256='ac0bc215c4259f55da4dc59803fe636f797e241f8a01974e05730c9778ad44c4', level=0, when='@4.3')
+    patch('file://{0}/patch.to.4621'.format(basedir), sha256='2d2bc7e37246032fc354f51da7dbdb5a219dd228867399931b0e94da1265d5ca', level=0, when='@4.3')
+    patch('file://{0}/patch.to.4624'.format(basedir), sha256='0a19687528264bf91c9f50ffdc0b920a8511eecf5259b667c8c29350f9dabc53', level=0, when='@4.3')
+
+    def edit(self, spec, prefix):
+        # patch configure file
+        cbase = 'LINUX-GFORTRAN'
+        cp = FileFilter(join_path('configure', cbase))
+        # Compilers
+        if spec.satisfies('+mpi'):
+            fc = spec["mpi"].mpifc
+            cc = spec["mpi"].mpicc
+        else:
+            fc = spack_fc
+            cc = spack_cc
+
+        cp.filter('FC=.+', "FC='{0}'".format(fc))
+        cp.filter('CC=.+', "CC='{0}'".format(cc))
+        cp.filter('LD=.+', "LD='{0}'".format(fc))
+
+        # MPI flag
+        if spec.satisfies('+mpi'):
+            cp.filter('-D__Linux', '-D__Linux -D__PARALLEL')
+
+        # OMP flag
+        if spec.satisfies('+omp'):
+            cp.filter('-fopenmp', self.compiler.openmp_flag)
+
+        # lapack
+        cp.filter(
+            'LIBS=.+',
+            "LIBS='{0}'".format(spec['lapack'].libs.ld_flags)
+        )
+
+        # LFLAGS
+        cp.filter("'-static '", '')
+
+        # Compiler specific
+        if spec.satisfies('%fj'):
+            cp.filter('-ffixed-form', '-Fixed')
+            cp.filter('-ffree-line-length-none', '')
+            cp.filter('-falign-commons', '-Kalign_commons')
+
+        # create Makefile
+        bash = which('bash')
+        if spec.satisfies('+omp'):
+            bash('./configure.sh', '-omp', cbase)
+        else:
+            bash('./configure.sh', cbase)
+
+    def install(self, spec, prefix):
+        install_tree('.', prefix)
+
+    def test(self):
+        test_dir = self.test_suite.current_test_data_dir
+        test_file = join_path(test_dir, '1-h2o-pbc-geoopt.inp')
+        opts = []
+        if self.spec.satisfies('+mpi'):
+            exe_name = self.spec['mpi'].prefix.bin.mpirun
+            opts.extend(['-n', '2'])
+            opts.append(join_path(self.prefix.bin, 'cpmd.x'))
+        else:
+            exe_name = 'cpmd.x'
+        opts.append(test_file)
+        opts.append(test_dir)
+        self.run_test(exe_name, options=opts)

var/spack/repos/builtin/packages/cpmd/test/1-h2o-pbc-geoopt.inp

@@ -0,0 +1,51 @@
+&INFO
+single water molecule with pbc.
+default geometry optimization
+&END
+
+&CPMD
+  OPTIMIZE GEOMETRY XYZ
+  HESSIAN UNITY
+  CONVERGENCE ORBITALS
+   1.0d-7  
+  CONVERGENCE GEOMETRY
+   3.0d-4
+  ODIIS
+   5
+  MAXSTEP
+   100 
+  MAXCPUTIME
+   1500
+
+  STRUCTURE BONDS ANGLES
+&END
+
+&DFT
+  FUNCTIONAL BLYP
+  GC-CUTOFF
+   1.0d-06
+&END
+
+&SYSTEM
+  SYMMETRY
+   1
+  CELL
+   20.0   1.0   1.0  0.0  0.0  0.0  
+  CUTOFF
+   70.0
+&END
+
+&ATOMS
+
+*O_MT_BLYP.psp KLEINMAN-BYLANDER
+   LMAX=P
+   1
+   10.0    10.0    10.0
+
+*H_CVB_BLYP.psp
+   LMAX=S
+    2
+    8.5     9.0    10.0
+   11.5     9.0    10.0
+
+&END

var/spack/repos/builtin/packages/cpmd/test/H_CVB_BLYP.psp

@@ -0,0 +1,28 @@
+&ATOM
+ Z  =    1 
+ ZV =    1 
+ XC = 1312        .666667
+ TYPE = NORMCONSERVING CAR
+&END
+&INFO
+    ============================================================
+    |  hydrogen pseudopotential with                           |
+    |  Exchange-Correlation Functional :                       |
+    |     Slater exchange :   .6667                            |
+    |     LDA correlation : Lee-Yang-Parr                      |
+    |     Exchange GC     : Becke (1988)                       |
+    |     Correlation GC  : Lee-Yang-Parr                      |
+    |  Von Barth-Car normconserving PP after P. Giannozzi      |
+    |  ALPHA(CORE):     .25                                    | 
+    |     .2829559     -1.961599       .4051810                | 
+    |  Note this is the PP used by Michiel Sprik               |
+    ============================================================
+&END
+&POTENTIAL
+    CAR
+              0.25000
+    0.2829559  -1.9615990  0.405181
+    0.2829559  -1.9615990  0.405181
+    0.2829559  -1.9615990  0.405181
+&END
+