New upstream release 1.6.4
Nicholas Breen
2 years ago
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votca-xtp (1.6.4-1) unstable; urgency=medium
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* New upstream release.
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-- Nicholas Breen <nbreen@debian.org> Thu, 28 Jan 2021 21:45:40 -0800
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votca-xtp (1.6.3-1) unstable; urgency=medium
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* New upstream release.
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libfftw3-dev,
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libhdf5-dev,
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libsqlite3-dev,
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libvotca-csg-dev (>= 1.6.3),
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libvotca-csg-dev (>= 1.6.4),
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libvotca-csg-dev (<< 1.7~),
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libvotca-tools-dev (>= 1.6.3),
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libvotca-tools-dev (>= 1.6.4),
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libvotca-tools-dev (<< 1.7~),
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libxc-dev,
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pkg-config,
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tutorials/GROMACS/Methane/QC_FILES/g09/anion_geo/polar/molpol.xml~
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<options>
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<molpol help="Molecular polarizability calculator (and optimizer)" label="tool:molpol">
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<mpsfiles>
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<input help="mps input file">CH4_i.mps</input>
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<output help="mps output file">CH4_i.mps</output>
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<polar help="xml file with infos on polarizability tensor">output.xml</polar>
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</mpsfiles>
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<induction>
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<expdamp help="Thole sharpness parameter">0.39000</expdamp>
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<wSOR help="mixing factor for convergence">0.35000</wSOR>
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<maxiter help="maximum number of iterations">1024</maxiter>
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<tolerance help="rel. tolerance for induced moments">0.00001</tolerance>
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</induction>
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<target>
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<optimize help="if 'true', refine atomic polarizabilities to match molecular polarizable volume specified in target.molpol">true</optimize>
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<molpol help="target polarizability tensor in format xx xy xz yy yz zz (this should be in the eigen-frame, hence xy = xz = yz = 0), if optimize=true the associated polarizable volume will be matched iteratively and the resulting set of polar sites written to mpsfiles.output">2.3191 0.0 0.0 2.3199 0.0 2.3204</molpol>
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<tolerance help="relative tolerance when optimizing the polarizable volume">0.00001</tolerance>
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</target>
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</molpol>
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</options>
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tutorials/GROMACS/Methane/QC_FILES/g09/cation_geo/polar/molpol.xml~
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<options>
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<molpol help="Molecular polarizability calculator (and optimizer)" label="tool:molpol">
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<mpsfiles>
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<input help="mps input file">CH4_h.mps</input>
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<output help="mps output file">CH4_h.mps</output>
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<polar help="xml file with infos on polarizability tensor">output.xml</polar>
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</mpsfiles>
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<induction>
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<expdamp help="Thole sharpness parameter">0.39000</expdamp>
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<wSOR help="mixing factor for convergence">0.35000</wSOR>
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<maxiter help="maximum number of iterations">1024</maxiter>
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<tolerance help="rel. tolerance for induced moments">0.00001</tolerance>
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</induction>
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<target>
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<optimize help="if 'true', refine atomic polarizabilities to match molecular polarizable volume specified in target.molpol">true</optimize>
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<molpol help="target polarizability tensor in format xx xy xz yy yz zz (this should be in the eigen-frame, hence xy = xz = yz = 0), if optimize=true the associated polarizable volume will be matched iteratively and the resulting set of polar sites written to mpsfiles.output">1.4451 0.0 0.0 2.0267 0.0 2.0267</molpol>
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<tolerance help="relative tolerance when optimizing the polarizable volume">0.00001</tolerance>
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</target>
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</molpol>
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</options>
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tutorials/GROMACS/Methane/QC_FILES/g09/neutral_geo/polar/molpol.xml~
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<options>
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<molpol help="Molecular polarizability calculator (and optimizer)" label="tool:molpol">
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<mpsfiles>
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<input help="mps input file">CH4_n.mps</input>
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<output help="mps output file">CH4_n.mps</output>
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<polar help="xml file with infos on polarizability tensor">output.xml</polar>
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</mpsfiles>
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<induction>
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<expdamp help="Thole sharpness parameter">0.39000</expdamp>
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<wSOR help="mixing factor for convergence">0.35000</wSOR>
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<maxiter help="maximum number of iterations">1024</maxiter>
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<tolerance help="rel. tolerance for induced moments">0.00001</tolerance>
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</induction>
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<target>
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<optimize help="if 'true', refine atomic polarizabilities to match molecular polarizable volume specified in target.molpol">true</optimize>
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<molpol help="target polarizability tensor in format xx xy xz yy yz zz (this should be in the eigen-frame, hence xy = xz = yz = 0), if optimize=true the associated polarizable volume will be matched iteratively and the resulting set of polar sites written to mpsfiles.output">2.3191 0.0 0.0 2.3199 0.0 2.3204</molpol>
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<tolerance help="relative tolerance when optimizing the polarizable volume">0.00001</tolerance>
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</target>
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</molpol>
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</options>
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