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# $Id: PKGBUILD 57440 2011-10-27 20:16:15Z lcarlier $
# Contributor: Hector <hsearaDOTatDOTgmailDOTcom>
pkgbase=python-mdtraj
pkgname=('python2-mdtraj' 'python-mdtraj')
pkgver=1.6.0
pkgrel=1
pkgdesc='A modern, open library for the analysis of molecular dynamics trajectories'
url='http://mdtraj.org/'
license=("LGPL")
arch=('i686' 'x86_64')
depends=()
makedepends=('python2-setuptools' 'python-setuptools')
options=('!libtool')
source=("https://github.com/SimTk/mdtraj/archive/${pkgver}.tar.gz")
sha1sums=('a1ee0c98fc4d7b8a585d500099583fa846a51cc6')
prepare() {
cd "$srcdir"
cp -a mdtraj-${pkgver} mdtraj-py2-${pkgver}
}
build() {
msg2 "Building mdtraj - Python2"
cd "${srcdir}/mdtraj-py2-${pkgver}"
python2 setup.py build
msg2 "Building mdtraj - Python3"
cd "${srcdir}/mdtraj-${pkgver}"
python setup.py build
}
package_python-mdtraj() {
depends=('python-numpy' 'cython')
optdepends=('python-scipy: For loading and saving AMBER netcdf formatted trajectories.'
'python-pandas: Some functionality, including mol2 parsing, requires pandas.'
'python-nose: To run tests.'
'python-scripttest: To run some of the tests with nose "nosetest -v mdtraj".'
'python-networkx: Required for some of the functions'
'python-pytables: Working with HDF5 formatted trajectories requires the PyTables package.')
msg2 "Installing mdtraj python3"
cd "${srcdir}/mdtraj-${pkgver}"
python setup.py install --root="${pkgdir}/" --optimize=1 --skip-build
# Remove left over directories from distribute utils.
find ${pkgdir} -type d -name "__pycache__" -exec rm -r {} \; -prune
}
package_python2-mdtraj() {
depends=('python2-numpy' 'cython2')
optdepends=('python2-scipy: For loading and saving AMBER netcdf formatted trajectories.'
'python2-pandas: Some functionality, including mol2 parsing, requires pandas.'
'python2-nose: To run tests.'
'python2-scripttest: To run some of the tests with nose "nosetest -v mdtraj".'
'python2-networkx: Required for some of the functions'
'python2-pytables: Working with HDF5 formatted trajectories requires the PyTables package.')
msg2 "Installing mdtraj python2"
cd "${srcdir}/mdtraj-py2-${pkgver}"
python2 setup.py install --root="${pkgdir}/" --optimize=1 --skip-build
rm -rf ${pkgdir}/usr/bin
# Remove left over directories from distribute utils.
find ${pkgdir} -type d -name "__pycache__" -exec rm -r {} \; -prune
}
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