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cp2k: update to 4.1 + update of dependencies (#3561)

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* libint: updated version, ported to AutotoolsPackage

* elpa: updated version, ported to AutotoolsPackage

* wannier90: updated version, ported to MakefilePackage

* pexsi: updated version, ported to MakefilePackage

* cp2k: updated version, removed wannier 90 from dependencies if cp2k@4.1

* plumed: updated version

Modifications:

* modules has been turned into a single variant, as different versions
  have different modules available
* added dictionaries for patches

* netlib-scalapack: ported to CMakePackage
This commit is contained in:
Massimiliano Culpo
2017-03-30 16:46:05 +02:00
committed by Adam J. Stewart
parent 73f78cb8c4
commit f9c0348891
8 changed files with 160 additions and 122 deletions
Download Patch File Download Diff File Expand all files Collapse all files

34
var/spack/repos/builtin/packages/libint/package.py
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@@ -25,25 +25,27 @@
from spack import *
class Libint(Package):
class Libint(AutotoolsPackage):
"""Libint is a high-performance library for computing
Gaussian integrals in quantum mechanics."""
Gaussian integrals in quantum mechanics.
"""
homepage = "https://github.com/evaleev/libint"
url = "https://github.com/evaleev/libint/archive/v2.1.0.tar.gz"
url = "https://github.com/evaleev/libint/archive/v2.1.0.tar.gz"
version('2.2.0', 'da37dab862fb0b97a7ed7d007695ef47')
version('2.1.0', 'd0dcb985fe32ddebc78fe571ce37e2d6')
version('1.1.6', '990f67b55f49ecc18f32c58da9240684')
version('1.1.5', '379b7d0718ff398715d6898807adf628')
# Build dependencies
depends_on('autoconf@2.52:', type='build')
depends_on('automake', type='build')
depends_on('libtool', type='build')
depends_on('automake', type='build')
depends_on('libtool', type='build')
# Libint 2 dependencies
depends_on('boost', when='@2:')
depends_on('gmp', when='@2:')
depends_on('gmp', when='@2:')
def url_for_version(self, version):
base_url = "https://github.com/evaleev/libint/archive"
@@ -54,16 +56,14 @@ def url_for_version(self, version):
else:
return "{0}/v{1}.tar.gz".format(base_url, version)
def install(self, spec, prefix):
# Generate configure
def autoreconf(self, spec, prefix):
libtoolize()
aclocal('-I', 'lib/autoconf')
autoconf()
config_args = [
'--prefix={0}'.format(prefix),
'--enable-shared'
]
def configure_args(self):
config_args = ['--enable-shared']
# Optimizations for the Intel compiler, suggested by CP2K
optflags = '-O2'
@@ -93,12 +93,4 @@ def install(self, spec, prefix):
'--with-libint-max-am=5',
'--with-libderiv-max-am1=4'
])
configure(*config_args)
make()
# Testing suite was added in libint 2
if self.version >= Version('2.0.0'):
make('check')
make('install')
return config_args