summarylogtreecommitdiffstats
path: root/PKGBUILD
blob: f78e4ae0e7c302bf499451690f0badf774aefdfd (plain)
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
# $Id: PKGBUILD 57440 2011-10-27 20:16:15Z lcarlier $
# Contributor: Hector <hsearaDOTatDOTgmailDOTcom>


pkgbase=python-mdtraj
pkgname=('python2-mdtraj' 'python-mdtraj')
pkgver=1.9.2
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' 'cython2' 'cython')
options=('!libtool')
source=("https://github.com/SimTk/mdtraj/archive/${pkgver}.tar.gz")
sha1sums=('1cebf66e0ef0b07591782d09521722ad48801bf3')

prepare() {
  cp -a ${srcdir}/mdtraj-${pkgver} ${srcdir}/mdtraj-py2-${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')
  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')
  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
}