Package list votca-xtp / ca4e340
New upstream release. Make cross Build-Depends satisfiably annotate python3 with :any. Update Standards-Version to 4.5.1, no changes required. Nicholas Breen 9 months ago
6 changed file(s) with 12 addition(s) and 112 deletion(s). Raw diff Collapse all Expand all
+0
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.gitignore less more
0 *~
1 Makefile
2
3 libvotca*.a
4 libvotca*.so
5 libvotca*.so.*
6
7 share/doc/html
8 share/doc/Doxyfile
9
10 include/votca/xtp/votca_config.h
11 src/libxtp/gitversion.h
12 include/votca/xtp/votca_config.h
13
14 src/tools/xtp_dump
15 src/tools/xtp_parallel
16 src/tools/xtp_map
17 src/tools/xtp_run
18 src/tools/xtp_tools
19 src/tools/xtp_overlap
20 src/tools/xtp_kmc_run
21 src/dipro/*.mod
22 src/dipro/*.x
23 src/tools/*.man
24
25 scripts/xtp_dipro.out
26 scripts/xtp_dipro
27 scripts/xtp_update
28 scripts/xtp_update.out
29 scripts/xtp_testsuite
30 scripts/xtp_testsuite.out
31 scripts/xtp_update_exciton
32 scripts/xtp_update_exciton.out
33 scripts/xtp_basisset
34 scripts/xtp_basisset.out
35 scripts/xtp_makeauxbasis
36 scripts/xtp_makeauxbasis.out
37
38 netbeans
39 .dep.inc
40 */nbproject/private
41
42 CMakeFiles
43 cmake_install.cmake
44 CMakeCache.txt
45 install_manifest.txt
46
47 /build
0 votca-xtp (1.6.3-1) unstable; urgency=medium
1
2 * New upstream release.
3 * Make cross Build-Depends satisfiably annotate python3 with :any.
4 * Update Standards-Version to 4.5.1, no changes required.
5
6 -- Nicholas Breen <nbreen@debian.org> Sun, 13 Dec 2020 10:59:37 -0800
7
08 votca-xtp (1.6.2-2) unstable; urgency=medium
19
210 * Fix typo in Suggests: on votca-xtp-tutorials.
1717 libfftw3-dev,
1818 libhdf5-dev,
1919 libsqlite3-dev,
20 libvotca-csg-dev (>= 1.6.2),
20 libvotca-csg-dev (>= 1.6.3),
2121 libvotca-csg-dev (<< 1.7~),
22 libvotca-tools-dev (>= 1.6.2),
22 libvotca-tools-dev (>= 1.6.3),
2323 libvotca-tools-dev (<< 1.7~),
2424 libxc-dev,
2525 pkg-config,
26 python3,
27 votca-csg (>= 1.6.1)
26 python3:any,
27 votca-csg (>= 1.6.3)
2828 Standards-Version: 4.5.1
2929 Rules-Requires-Root: no
3030 Homepage: http://www.votca.org/
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tutorials/GROMACS/Methane/QC_FILES/g09/anion_geo/polar/molpol.xml~ less more
0 <options>
1 <molpol help="Molecular polarizability calculator (and optimizer)" label="tool:molpol">
2 <mpsfiles>
3 <input help="mps input file">CH4_i.mps</input>
4 <output help="mps output file">CH4_i.mps</output>
5 <polar help="xml file with infos on polarizability tensor">output.xml</polar>
6 </mpsfiles>
7 <induction>
8 <expdamp help="Thole sharpness parameter">0.39000</expdamp>
9 <wSOR help="mixing factor for convergence">0.35000</wSOR>
10 <maxiter help="maximum number of iterations">1024</maxiter>
11 <tolerance help="rel. tolerance for induced moments">0.00001</tolerance>
12 </induction>
13 <target>
14 <optimize help="if 'true', refine atomic polarizabilities to match molecular polarizable volume specified in target.molpol">true</optimize>
15 <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>
16 <tolerance help="relative tolerance when optimizing the polarizable volume">0.00001</tolerance>
17 </target>
18 </molpol>
19 </options>
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tutorials/GROMACS/Methane/QC_FILES/g09/cation_geo/polar/molpol.xml~ less more
0 <options>
1 <molpol help="Molecular polarizability calculator (and optimizer)" label="tool:molpol">
2 <mpsfiles>
3 <input help="mps input file">CH4_h.mps</input>
4 <output help="mps output file">CH4_h.mps</output>
5 <polar help="xml file with infos on polarizability tensor">output.xml</polar>
6 </mpsfiles>
7 <induction>
8 <expdamp help="Thole sharpness parameter">0.39000</expdamp>
9 <wSOR help="mixing factor for convergence">0.35000</wSOR>
10 <maxiter help="maximum number of iterations">1024</maxiter>
11 <tolerance help="rel. tolerance for induced moments">0.00001</tolerance>
12 </induction>
13 <target>
14 <optimize help="if 'true', refine atomic polarizabilities to match molecular polarizable volume specified in target.molpol">true</optimize>
15 <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>
16 <tolerance help="relative tolerance when optimizing the polarizable volume">0.00001</tolerance>
17 </target>
18 </molpol>
19 </options>
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tutorials/GROMACS/Methane/QC_FILES/g09/neutral_geo/polar/molpol.xml~ less more
0 <options>
1 <molpol help="Molecular polarizability calculator (and optimizer)" label="tool:molpol">
2 <mpsfiles>
3 <input help="mps input file">CH4_n.mps</input>
4 <output help="mps output file">CH4_n.mps</output>
5 <polar help="xml file with infos on polarizability tensor">output.xml</polar>
6 </mpsfiles>
7 <induction>
8 <expdamp help="Thole sharpness parameter">0.39000</expdamp>
9 <wSOR help="mixing factor for convergence">0.35000</wSOR>
10 <maxiter help="maximum number of iterations">1024</maxiter>
11 <tolerance help="rel. tolerance for induced moments">0.00001</tolerance>
12 </induction>
13 <target>
14 <optimize help="if 'true', refine atomic polarizabilities to match molecular polarizable volume specified in target.molpol">true</optimize>
15 <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>
16 <tolerance help="relative tolerance when optimizing the polarizable volume">0.00001</tolerance>
17 </target>
18 </molpol>
19 </options>