Add abipy package and dependencies (#3352)

* Add abipy package and dependencies

* Add first official release of py-abipy

* Ignore files from dependencies during activation
This commit is contained in:
Adam J. Stewart 2017-03-29 11:13:23 -05:00 committed by GitHub
parent 441170f316
commit 46251eb559
13 changed files with 459 additions and 15 deletions

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@ -0,0 +1,77 @@
##############################################################################
# Copyright (c) 2013-2016, Lawrence Livermore National Security, LLC.
# Produced at the Lawrence Livermore National Laboratory.
#
# This file is part of Spack.
# Created by Todd Gamblin, tgamblin@llnl.gov, All rights reserved.
# LLNL-CODE-647188
#
# For details, see https://github.com/llnl/spack
# Please also see the LICENSE file for our notice and the LGPL.
#
# This program is free software; you can redistribute it and/or modify
# it under the terms of the GNU Lesser General Public License (as
# published by the Free Software Foundation) version 2.1, February 1999.
#
# This program is distributed in the hope that it will be useful, but
# WITHOUT ANY WARRANTY; without even the IMPLIED WARRANTY OF
# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the terms and
# conditions of the GNU Lesser General Public License for more details.
#
# You should have received a copy of the GNU Lesser General Public
# License along with this program; if not, write to the Free Software
# Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA
##############################################################################
from spack import *
class PyAbipy(PythonPackage):
"""Python package to automate ABINIT calculations and analyze
the results."""
homepage = "https://github.com/abinit/abipy"
url = "https://pypi.io/packages/source/a/abipy/abipy-0.2.0.tar.gz"
version('0.2.0', 'af9bc5cf7d5ca1a56ff73e2a65c5bcbd')
variant('gui', default=False, description='Build the GUI')
variant('ipython', default=False, description='Build IPython support')
extends('python', ignore='bin/(feff_.*|gaussian_analyzer|get_environment|html2text|nc3tonc4|nc4tonc3|ncinfo|pmg|pydii|tabulate|tqdm)')
depends_on('python@2.7:')
depends_on('py-setuptools', type='build')
depends_on('py-cython', type='build')
depends_on('py-six', type=('build', 'run'))
depends_on('py-prettytable', type=('build', 'run'))
depends_on('py-tabulate', type=('build', 'run'))
depends_on('py-apscheduler@2.1.0', type=('build', 'run'))
depends_on('py-pydispatcher@2.0.5:', type=('build', 'run'))
depends_on('py-tqdm', type=('build', 'run'))
depends_on('py-html2text', type=('build', 'run'))
depends_on('py-pyyaml@3.11:', type=('build', 'run'))
depends_on('py-pandas', type=('build', 'run'))
depends_on('py-numpy@1.9:', type=('build', 'run'))
depends_on('py-scipy@0.14:', type=('build', 'run'))
depends_on('py-spglib', type=('build', 'run'))
depends_on('py-pymatgen@4.7.2:', type=('build', 'run'))
depends_on('py-netcdf4', type=('build', 'run'))
depends_on('py-matplotlib@1.5:', type=('build', 'run'))
depends_on('py-seaborn', type=('build', 'run'))
depends_on('py-wxpython', type=('build', 'run'), when='+gui')
depends_on('py-wxmplot', type=('build', 'run'), when='+gui')
depends_on('py-ipython', type=('build', 'run'), when='+ipython')
depends_on('py-jupyter', type=('build', 'run'), when='+ipython')
depends_on('py-nbformat', type=('build', 'run'), when='+ipython')
def build_args(self, spec, prefix):
args = []
if '+ipython' in spec:
args.append('--with-ipython')
return args

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##############################################################################
# Copyright (c) 2013-2016, Lawrence Livermore National Security, LLC.
# Produced at the Lawrence Livermore National Laboratory.
#
# This file is part of Spack.
# Created by Todd Gamblin, tgamblin@llnl.gov, All rights reserved.
# LLNL-CODE-647188
#
# For details, see https://github.com/llnl/spack
# Please also see the LICENSE file for our notice and the LGPL.
#
# This program is free software; you can redistribute it and/or modify
# it under the terms of the GNU Lesser General Public License (as
# published by the Free Software Foundation) version 2.1, February 1999.
#
# This program is distributed in the hope that it will be useful, but
# WITHOUT ANY WARRANTY; without even the IMPLIED WARRANTY OF
# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the terms and
# conditions of the GNU Lesser General Public License for more details.
#
# You should have received a copy of the GNU Lesser General Public
# License along with this program; if not, write to the Free Software
# Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA
##############################################################################
from spack import *
class PyApscheduler(PythonPackage):
"""In-process task scheduler with Cron-like capabilities."""
homepage = "https://github.com/agronholm/apscheduler"
url = "https://pypi.io/packages/source/A/APScheduler/APScheduler-3.3.1.tar.gz"
version('3.3.1', '6342b3b78b41920a8aa54fd3cd4a299d')
version('2.1.0', 'b837d23822fc46651862dd2186ec361a')
depends_on('py-setuptools@0.7:', type='build')
depends_on('py-six@1.4.0:', type=('build', 'run'))
depends_on('py-pytz', type=('build', 'run'))
depends_on('py-tzlocal@1.2:', type=('build', 'run'))

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@ -39,4 +39,4 @@ class PyCdo(PythonPackage):
depends_on('py-setuptools', type='build')
depends_on('py-scipy', type=('build', 'run'))
depends_on('py-netcdf', type=('build', 'run'))
depends_on('py-netcdf4', type=('build', 'run'))

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##############################################################################
# Copyright (c) 2013-2016, Lawrence Livermore National Security, LLC.
# Produced at the Lawrence Livermore National Laboratory.
#
# This file is part of Spack.
# Created by Todd Gamblin, tgamblin@llnl.gov, All rights reserved.
# LLNL-CODE-647188
#
# For details, see https://github.com/llnl/spack
# Please also see the LICENSE file for our notice and the LGPL.
#
# This program is free software; you can redistribute it and/or modify
# it under the terms of the GNU Lesser General Public License (as
# published by the Free Software Foundation) version 2.1, February 1999.
#
# This program is distributed in the hope that it will be useful, but
# WITHOUT ANY WARRANTY; without even the IMPLIED WARRANTY OF
# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the terms and
# conditions of the GNU Lesser General Public License for more details.
#
# You should have received a copy of the GNU Lesser General Public
# License along with this program; if not, write to the Free Software
# Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA
##############################################################################
from spack import *
class PyHtml2text(PythonPackage):
"""Turn HTML into equivalent Markdown-structured text."""
homepage = "https://github.com/Alir3z4/html2text/"
url = "https://pypi.io/packages/source/h/html2text/html2text-2016.9.19.tar.gz"
version('2016.9.19', 'd6b07e32ed21f186496f012691e02dd5')
depends_on('py-setuptools', type='build')

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@ -0,0 +1,37 @@
##############################################################################
# Copyright (c) 2013-2016, Lawrence Livermore National Security, LLC.
# Produced at the Lawrence Livermore National Laboratory.
#
# This file is part of Spack.
# Created by Todd Gamblin, tgamblin@llnl.gov, All rights reserved.
# LLNL-CODE-647188
#
# For details, see https://github.com/llnl/spack
# Please also see the LICENSE file for our notice and the LGPL.
#
# This program is free software; you can redistribute it and/or modify
# it under the terms of the GNU Lesser General Public License (as
# published by the Free Software Foundation) version 2.1, February 1999.
#
# This program is distributed in the hope that it will be useful, but
# WITHOUT ANY WARRANTY; without even the IMPLIED WARRANTY OF
# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the terms and
# conditions of the GNU Lesser General Public License for more details.
#
# You should have received a copy of the GNU Lesser General Public
# License along with this program; if not, write to the Free Software
# Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA
##############################################################################
from spack import *
class PyMonty(PythonPackage):
"""Monty is the missing complement to Python."""
homepage = "https://github.com/materialsvirtuallab/monty"
url = "https://pypi.io/packages/source/m/monty/monty-0.9.6.tar.gz"
version('0.9.6', '406ea69fdd112feacfdf208624d56903')
depends_on('py-setuptools', type='build')
depends_on('py-six', type=('build', 'run'))

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@ -0,0 +1,43 @@
##############################################################################
# Copyright (c) 2013-2016, Lawrence Livermore National Security, LLC.
# Produced at the Lawrence Livermore National Laboratory.
#
# This file is part of Spack.
# Created by Todd Gamblin, tgamblin@llnl.gov, All rights reserved.
# LLNL-CODE-647188
#
# For details, see https://github.com/llnl/spack
# Please also see the LICENSE file for our notice and the LGPL.
#
# This program is free software; you can redistribute it and/or modify
# it under the terms of the GNU Lesser General Public License (as
# published by the Free Software Foundation) version 2.1, February 1999.
#
# This program is distributed in the hope that it will be useful, but
# WITHOUT ANY WARRANTY; without even the IMPLIED WARRANTY OF
# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the terms and
# conditions of the GNU Lesser General Public License for more details.
#
# You should have received a copy of the GNU Lesser General Public
# License along with this program; if not, write to the Free Software
# Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA
##############################################################################
from spack import *
class PyNetcdf4(PythonPackage):
"""Python interface to the netCDF Library."""
homepage = "https://github.com/Unidata/netcdf4-python"
url = "https://pypi.io/packages/source/n/netCDF4/netCDF4-1.2.7.tar.gz"
version('1.2.7', '77b357d78f9658dd973dee901f6d86f8')
version('1.2.3.1', '24fc0101c7c441709c230e76af611d53')
depends_on('py-setuptools', type='build')
depends_on('py-cython@0.19:', type='build')
depends_on('py-numpy@1.7:', type=('build', 'run'))
depends_on('netcdf')
depends_on('hdf5@1.8.0:')

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@ -0,0 +1,36 @@
##############################################################################
# Copyright (c) 2013-2016, Lawrence Livermore National Security, LLC.
# Produced at the Lawrence Livermore National Laboratory.
#
# This file is part of Spack.
# Created by Todd Gamblin, tgamblin@llnl.gov, All rights reserved.
# LLNL-CODE-647188
#
# For details, see https://github.com/llnl/spack
# Please also see the LICENSE file for our notice and the LGPL.
#
# This program is free software; you can redistribute it and/or modify
# it under the terms of the GNU Lesser General Public License (as
# published by the Free Software Foundation) version 2.1, February 1999.
#
# This program is distributed in the hope that it will be useful, but
# WITHOUT ANY WARRANTY; without even the IMPLIED WARRANTY OF
# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the terms and
# conditions of the GNU Lesser General Public License for more details.
#
# You should have received a copy of the GNU Lesser General Public
# License along with this program; if not, write to the Free Software
# Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA
##############################################################################
from spack import *
class PyPalettable(PythonPackage):
"""Color palettes for Python."""
homepage = "https://jiffyclub.github.io/palettable/"
url = "https://pypi.io/packages/source/p/palettable/palettable-3.0.0.tar.gz"
version('3.0.0', '6e430319fe01386c81dbbc62534e3cc4')
depends_on('py-setuptools', type='build')

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@ -0,0 +1,36 @@
##############################################################################
# Copyright (c) 2013-2016, Lawrence Livermore National Security, LLC.
# Produced at the Lawrence Livermore National Laboratory.
#
# This file is part of Spack.
# Created by Todd Gamblin, tgamblin@llnl.gov, All rights reserved.
# LLNL-CODE-647188
#
# For details, see https://github.com/llnl/spack
# Please also see the LICENSE file for our notice and the LGPL.
#
# This program is free software; you can redistribute it and/or modify
# it under the terms of the GNU Lesser General Public License (as
# published by the Free Software Foundation) version 2.1, February 1999.
#
# This program is distributed in the hope that it will be useful, but
# WITHOUT ANY WARRANTY; without even the IMPLIED WARRANTY OF
# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the terms and
# conditions of the GNU Lesser General Public License for more details.
#
# You should have received a copy of the GNU Lesser General Public
# License along with this program; if not, write to the Free Software
# Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA
##############################################################################
from spack import *
class PyPydispatcher(PythonPackage):
"""Multi-producer-multi-consumer signal dispatching mechanism."""
homepage = "http://pydispatcher.sourceforge.net/"
url = "https://pypi.io/packages/source/P/PyDispatcher/PyDispatcher-2.0.5.tar.gz"
version('2.0.5', '1b9c2ca33580c2770577add7130b0b28')
depends_on('py-setuptools', type='build')

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@ -0,0 +1,54 @@
##############################################################################
# Copyright (c) 2013-2016, Lawrence Livermore National Security, LLC.
# Produced at the Lawrence Livermore National Laboratory.
#
# This file is part of Spack.
# Created by Todd Gamblin, tgamblin@llnl.gov, All rights reserved.
# LLNL-CODE-647188
#
# For details, see https://github.com/llnl/spack
# Please also see the LICENSE file for our notice and the LGPL.
#
# This program is free software; you can redistribute it and/or modify
# it under the terms of the GNU Lesser General Public License (as
# published by the Free Software Foundation) version 2.1, February 1999.
#
# This program is distributed in the hope that it will be useful, but
# WITHOUT ANY WARRANTY; without even the IMPLIED WARRANTY OF
# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the terms and
# conditions of the GNU Lesser General Public License for more details.
#
# You should have received a copy of the GNU Lesser General Public
# License along with this program; if not, write to the Free Software
# Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA
##############################################################################
from spack import *
class PyPymatgen(PythonPackage):
"""Python Materials Genomics is a robust materials analysis code that
defines core object representations for structures and molecules with
support for many electronic structure codes. It is currently the core
analysis code powering the Materials Project."""
homepage = "http://www.pymatgen.org/"
url = "https://pypi.io/packages/source/p/pymatgen/pymatgen-4.7.2.tar.gz"
version('4.7.2', '9c3a6e8608671c216e4ef89778646fd6')
version('4.6.2', '508f77fdc3e783587348e93e4dfed1b8')
extends('python', ignore='bin/tabulate')
depends_on('py-setuptools@18.0:', type='build')
depends_on('py-numpy@1.9:', type=('build', 'run'))
depends_on('py-six', type=('build', 'run'))
depends_on('py-requests', type=('build', 'run'))
depends_on('py-pyyaml@3.11:', type=('build', 'run'))
depends_on('py-monty@0.9.6:', type=('build', 'run'))
depends_on('py-scipy@0.14:', type=('build', 'run'))
depends_on('py-pydispatcher@2.0.5:', type=('build', 'run'))
depends_on('py-tabulate', type=('build', 'run'))
depends_on('py-spglib@1.9.8.7:', type=('build', 'run'))
depends_on('py-matplotlib@1.5:', type=('build', 'run'))
depends_on('py-palettable@2.1.1:', type=('build', 'run'))

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@ -29,12 +29,12 @@ class PyPytz(PythonPackage):
"""World timezone definitions, modern and historical."""
homepage = "https://pypi.python.org/pypi/pytz"
url = "https://pypi.python.org/packages/source/p/pytz/pytz-2014.10.tar.gz"
url = "https://pypi.io/packages/source/p/pytz/pytz-2016.10.tar.gz"
version('2016.6.1', 'b6c28a3b968bc1d8badfb61b93874e03',
url="https://pypi.python.org/packages/5d/8e/6635d8f3f9f48c03bb925fab543383089858271f9cfd1216b83247e8df94/pytz-2016.6.1.tar.gz")
version('2014.10', 'eb1cb941a20c5b751352c52486aa1dd7')
version('2015.4', '417a47b1c432d90333e42084a605d3d8')
version('2016.3', 'abae92c3301b27bd8a9f56b14f52cb29')
version('2016.10', 'cc9f16ba436efabdcef3c4d32ae4919c')
version('2016.6.1', 'b6c28a3b968bc1d8badfb61b93874e03')
version('2014.10', 'eb1cb941a20c5b751352c52486aa1dd7')
version('2015.4', '417a47b1c432d90333e42084a605d3d8')
version('2016.3', 'abae92c3301b27bd8a9f56b14f52cb29')
depends_on('py-setuptools', type='build')

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@ -0,0 +1,46 @@
##############################################################################
# Copyright (c) 2013-2016, Lawrence Livermore National Security, LLC.
# Produced at the Lawrence Livermore National Laboratory.
#
# This file is part of Spack.
# Created by Todd Gamblin, tgamblin@llnl.gov, All rights reserved.
# LLNL-CODE-647188
#
# For details, see https://github.com/llnl/spack
# Please also see the LICENSE file for our notice and the LGPL.
#
# This program is free software; you can redistribute it and/or modify
# it under the terms of the GNU Lesser General Public License (as
# published by the Free Software Foundation) version 2.1, February 1999.
#
# This program is distributed in the hope that it will be useful, but
# WITHOUT ANY WARRANTY; without even the IMPLIED WARRANTY OF
# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the terms and
# conditions of the GNU Lesser General Public License for more details.
#
# You should have received a copy of the GNU Lesser General Public
# License along with this program; if not, write to the Free Software
# Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA
##############################################################################
from spack import *
class PySeaborn(PythonPackage):
"""Seaborn: statistical data visualization.
Seaborn is a library for making attractive and informative statistical
graphics in Python. It is built on top of matplotlib and tightly
integrated with the PyData stack, including support for numpy and pandas
data structures and statistical routines from scipy and statsmodels."""
homepage = "http://seaborn.pydata.org/"
url = "https://pypi.io/packages/source/s/seaborn/seaborn-0.7.1.tar.gz"
version('0.7.1', 'ef07e29e0f8a1f2726abe506c1a36e93')
depends_on('py-setuptools', type='build')
depends_on('py-numpy', type=('build', 'run'))
depends_on('py-scipy', type=('build', 'run'))
depends_on('py-matplotlib', type=('build', 'run'))
depends_on('py-pandas', type=('build', 'run'))

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@ -25,14 +25,14 @@
from spack import *
class PyNetcdf(PythonPackage):
"""Python interface to the netCDF Library."""
homepage = "http://unidata.github.io/netcdf4-python"
url = "https://github.com/Unidata/netcdf4-python/tarball/v1.2.3.1rel"
class PySpglib(PythonPackage):
"""Python bindings for C library for finding and handling
crystal symmetries."""
version('1.2.3.1', '4fc4320d4f2a77b894ebf8da1c9895af')
homepage = "http://atztogo.github.io/spglib/"
url = "https://pypi.io/packages/source/s/spglib/spglib-1.9.9.18.tar.gz"
version('1.9.9.18', 'b8b46268d3aeada7b9b201b11882548f')
depends_on('py-setuptools@18.0:', type='build')
depends_on('py-numpy', type=('build', 'run'))
depends_on('py-cython', type=('build', 'run'))
depends_on('py-setuptools', type=('build', 'run'))
depends_on('netcdf')

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@ -0,0 +1,38 @@
##############################################################################
# Copyright (c) 2013-2016, Lawrence Livermore National Security, LLC.
# Produced at the Lawrence Livermore National Laboratory.
#
# This file is part of Spack.
# Created by Todd Gamblin, tgamblin@llnl.gov, All rights reserved.
# LLNL-CODE-647188
#
# For details, see https://github.com/llnl/spack
# Please also see the LICENSE file for our notice and the LGPL.
#
# This program is free software; you can redistribute it and/or modify
# it under the terms of the GNU Lesser General Public License (as
# published by the Free Software Foundation) version 2.1, February 1999.
#
# This program is distributed in the hope that it will be useful, but
# WITHOUT ANY WARRANTY; without even the IMPLIED WARRANTY OF
# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the terms and
# conditions of the GNU Lesser General Public License for more details.
#
# You should have received a copy of the GNU Lesser General Public
# License along with this program; if not, write to the Free Software
# Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA
##############################################################################
from spack import *
class PyTzlocal(PythonPackage):
"""tzinfo object for the local timezone."""
homepage = "https://github.com/regebro/tzlocal"
url = "https://pypi.io/packages/source/t/tzlocal/tzlocal-1.3.tar.gz"
version('1.3', '3cb544b3975b59f91a793850a072d4a8')
depends_on('py-setuptools', type='build')
depends_on('py-pytz', type=('build', 'run'))