Sebastian Ehlert awvwgk
awvwgk
/ gather-tm.py
Created
August 24, 2021 09:58
Transfer Turbomole gradient files to tagged data outputs
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| #!/usr/bin/env python | |
| import sys | |
| from ase.io.turbomole import read_turbomole_gradient | |
| from ase.units import Bohr, Hartree | |
| def get_data(path): | |
| try: | |
| with open(path) as fd: | |
| mol = read_turbomole_gradient(fd) |
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| # Maintainer: Sebastian Ehlert <awvwgk@disroot.org> | |
| _realname=fpm | |
| pkgbase=mingw-w64-${_realname} | |
| pkgname="${MINGW_PACKAGE_PREFIX}-${_realname}-git" | |
| pkgver=0.4.0 | |
| pkgrel=1 | |
| arch=('any') | |
| mingw_arch=('mingw32' 'mingw64' 'ucrt64') | |
| pkgdesc="Fortran package manager (mingw-w64)" |
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| # Maintainer: Sebastian Ehlert <awvwgk@disroot.org> | |
| _pyname=fypp | |
| _realname=fypp | |
| pkgbase=mingw-w64-python-${_realname} | |
| pkgname=("${MINGW_PACKAGE_PREFIX}-python-${_realname}") | |
| provides=("${MINGW_PACKAGE_PREFIX}-python3-${_realname}") | |
| conflicts=("${MINGW_PACKAGE_PREFIX}-python3-${_realname}") | |
| replaces=("${MINGW_PACKAGE_PREFIX}-python3-${_realname}") | |
| pkgver=3.1 |
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| # Maintainer: Sebastian Ehlert <awvwgk@disroot.org> | |
| _realname=fortran_stdlib | |
| pkgbase=mingw-w64-${_realname} | |
| pkgname="${MINGW_PACKAGE_PREFIX}-${_realname}" | |
| pkgver=0.1.0 | |
| pkgrel=1 | |
| arch=('any') | |
| mingw_arch=('mingw32' 'mingw64' 'ucrt64') | |
| pkgdesc="Fortran standard library (mingw-w64)" |
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