diff options
| -rw-r--r-- | .SRCINFO | 11 | ||||
| -rw-r--r-- | PKGBUILD | 15 |
2 files changed, 19 insertions, 7 deletions
@@ -1,18 +1,23 @@ pkgbase = python-cclib pkgdesc = A library for parsing and interpreting the results of computational chemistry packages. - pkgver = 1.7.2 + pkgver = 1.8 pkgrel = 1 url = http://cclib.github.io arch = any license = BSD-3-Clause makedepends = python-setuptools + depends = python-importlib-metadata depends = python-packaging depends = python-periodictable depends = python-scipy optdepends = python-openbabel: for generating `OBMol`s of results optdepends = python-biopython: for generating `BioPython.Atom`s of parsed results optdepends = python-pandas: for generating DataFrames of parsed results - source = https://github.com/cclib/cclib/archive/v1.7.2.tar.gz - sha256sums = ca83ef666424d861eb3501d955da23db45793b0fd10b2cbff9f4dbbbf770e0d1 + optdepends = psi4: for Psi4 bridge + optdepends = python-ase: for ASE bridge + optdepends = python-h5py: for reading proatom densities from horton + optdepends = python-pyscf: for PySCF bridge + source = https://github.com/cclib/cclib/archive/v1.8.tar.gz + sha256sums = 8b4c4b0f43168374e7aa4e3b433f0b1d0c443dbb73562ab09e705d7c4e61c5e2 pkgname = python-cclib @@ -2,19 +2,26 @@ _name="cclib" pkgname="python-${_name}" -pkgver=1.7.2 +pkgver=1.8 pkgrel=1 pkgdesc="A library for parsing and interpreting the results of computational chemistry packages." arch=("any") url="http://cclib.github.io" license=("BSD-3-Clause") makedepends=("python-setuptools") -depends=("python-packaging" "python-periodictable" "python-scipy") +depends=("python-importlib-metadata" + "python-packaging" + "python-periodictable" + "python-scipy") optdepends=('python-openbabel: for generating `OBMol`s of results' 'python-biopython: for generating `BioPython.Atom`s of parsed results' - 'python-pandas: for generating DataFrames of parsed results') + 'python-pandas: for generating DataFrames of parsed results' + 'psi4: for Psi4 bridge' + 'python-ase: for ASE bridge' + 'python-h5py: for reading proatom densities from horton' + 'python-pyscf: for PySCF bridge') source=("https://github.com/${_name}/${_name}/archive/v${pkgver}.tar.gz") -sha256sums=('ca83ef666424d861eb3501d955da23db45793b0fd10b2cbff9f4dbbbf770e0d1') +sha256sums=('8b4c4b0f43168374e7aa4e3b433f0b1d0c443dbb73562ab09e705d7c4e61c5e2') package() { cd "${srcdir}/${_name}-${pkgver}" |