Initial import

2 files changed, 82 insertions, 0 deletions

diff --git a/.SRCINFO b/.SRCINFO
new file mode 100644
index 000000000000..6548622e764c
--- /dev/null
+++ b/.SRCINFO
@@ -0,0 +1,25 @@
+pkgbase = python-mdtraj
+	pkgdesc = A modern, open library for the analysis of molecular dynamics trajectories
+	pkgver = 1.4.2
+	pkgrel = 1
+	url = http://mdtraj.org/
+	arch = i686
+	arch = x86_64
+	license = LGPL
+	makedepends = python2-setuptools
+	makedepends = python-setuptools
+	optdepends = python-scipy: For loading and saving AMBER netcdf formatted trajectories.
+	optdepends = python-pandas: Some functionality, including mol2 parsing, requires pandas.
+	optdepends = python-pytables: Working with HDF5 formatted trajectories requires the PyTables package.
+	options = !libtool
+	source = https://github.com/SimTk/mdtraj/archive/1.4.2.tar.gz
+	sha1sums = 9012aa9233f061b886ed471bb0d780f0c17027d5
+
+pkgname = python2-mdtraj
+	depends = python2-numpy
+	depends = cython2
+
+pkgname = python-mdtraj
+	depends = python-numpy
+	depends = cython
+
diff --git a/PKGBUILD b/PKGBUILD
new file mode 100644
index 000000000000..2a3b5430e199
--- /dev/null
+++ b/PKGBUILD
@@ -0,0 +1,57 @@
+# $Id: PKGBUILD 57440 2011-10-27 20:16:15Z lcarlier $
+# Contributor: Hector <hsearaDOTatDOTgmailDOTcom>
+
+
+pkgbase=python-mdtraj
+pkgname=('python2-mdtraj' 'python-mdtraj')
+pkgver=1.4.2
+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=()
+optdepends=('python-scipy: For loading and saving AMBER netcdf formatted trajectories.'
+            'python-pandas: Some functionality, including mol2 parsing, requires pandas.'
+            'python-pytables: Working with HDF5 formatted trajectories requires the PyTables package.')
+makedepends=('python2-setuptools' 'python-setuptools')
+options=('!libtool')
+source=("https://github.com/SimTk/mdtraj/archive/${pkgver}.tar.gz")
+sha1sums=('9012aa9233f061b886ed471bb0d780f0c17027d5')
+
+prepare() {
+  cd "$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_python2-mdtraj() {
+  depends=('python2-numpy' 'cython2')
+  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 ${pkgdir} -type d -name "__pycache__" -exec rm -r {} \; -prune
+}
+
+package_python-mdtraj() {
+  depends=('python-numpy' 'cython')
+  msg2 "Installing mdtraj python3"
+  cd "${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
+}