Merge pull request #1465 from boegel/TINKER

{chem}[intel/2015a] TINKER 7.1.2 (REVIEW)

easybuild/easyconfigs/f/FFTW/FFTW-3.3.4-intel-2015a.eb

@@ -0,0 +1,34 @@
+easyblock = 'ConfigureMake'
+
+name = 'FFTW'
+version = '3.3.4'
+
+homepage = 'http://www.fftw.org'
+description = """FFTW is a C subroutine library for computing the discrete Fourier transform (DFT)
+ in one or more dimensions, of arbitrary input size, and of both real and complex data."""
+
+toolchain = {'name': 'intel', 'version': '2015a'}
+toolchainopts = {'optarch': True, 'pic': True}
+
+sources = [SOURCELOWER_TAR_GZ]
+source_urls = [homepage]
+
+common_configopts = "--enable-threads --enable-openmp --with-pic"
+
+# no quad precision, requires GCC v4.6 or higher
+# see also http://www.fftw.org/doc/Extended-and-quadruple-precision-in-Fortran.html
+configopts = [
+    common_configopts + " --enable-single --enable-sse2 --enable-mpi",
+    common_configopts + " --enable-long-double --enable-mpi",
+    common_configopts + " --enable-sse2 --enable-mpi",  # default as last
+]
+
+sanity_check_paths = {
+    'files': ['bin/fftw%s' % x for x in ['-wisdom', '-wisdom-to-conf', 'f-wisdom', 'l-wisdom']] +
+             ['include/fftw3%s' % x for x in ['-mpi.f03', '-mpi.h', '.f', '.f03',
+                                              '.h', 'l-mpi.f03', 'l.f03', 'q.f03']] +
+             ['lib/libfftw3%s%s.a' % (x, y) for x in ['', 'f', 'l'] for y in ['', '_mpi', '_omp', '_threads']],
+    'dirs': ['lib/pkgconfig'],
+}
+
+moduleclass = 'numlib'

easybuild/easyconfigs/t/TINKER/TINKER-7.1.2-intel-2015a.eb

@@ -0,0 +1,17 @@
+name = 'TINKER'
+version = '7.1.2'
+
+homepage = 'http://dasher.wustl.edu/tinker'
+description = """The TINKER molecular modeling software is a complete and general package for molecular mechanics
+ and dynamics, with some special features for biopolymers."""
+
+toolchain = {'name': 'intel', 'version': '2015a'}
+
+source_urls = ['http://dasher.wustl.edu/tinker/downloads/']
+sources = [SOURCELOWER_TAR_GZ]
+
+dependencies = [('FFTW', '3.3.4')]
+
+runtest = True
+
+moduleclass = 'chem'