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Port details
votca CSG and XTP: libraries for atomistic simulations
2022_2 science on this many watch lists=0 search for ports that depend on this port Find issues related to this port Report an issue related to this port View this port on Repology. pkg-fallout 2022Version of this port present on the latest quarterly branch.
Maintainer: yuri@FreeBSD.org search for ports maintained by this maintainer
Port Added: 2020-05-05 01:19:35
Last Update: 2022-06-16 15:13:01
Commit Hash: 328ae40
License: APACHE20
Description:
SVNWeb : git : Homepage
pkg-plist: as obtained via: make generate-plist
Expand this list (2371 items)
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  1. @ldconfig
  2. /usr/local/share/licenses/votca-2022_2/catalog.mk
  3. /usr/local/share/licenses/votca-2022_2/LICENSE
  4. /usr/local/share/licenses/votca-2022_2/APACHE20
  5. bin/VOTCARC.bash
  6. bin/csg_boltzmann
  7. bin/csg_call
  8. bin/csg_density
  9. bin/csg_dlptopol
  10. bin/csg_dump
  11. bin/csg_fluctuations
  12. bin/csg_fmatch
  13. bin/csg_gmxtopol
  14. bin/csg_imc_solve
  15. bin/csg_inverse
  16. bin/csg_map
  17. bin/csg_orientcorr
  18. bin/csg_part_dist
  19. bin/csg_partial_rdf
  20. bin/csg_property
  21. bin/csg_radii
  22. bin/csg_resample
  23. bin/csg_reupdate
  24. bin/csg_sphericalorder
  25. bin/csg_stat
  26. bin/csg_traj_force
  27. bin/votca_compare
  28. bin/votca_help2doc
  29. bin/votca_property
  30. bin/xtp_autogen_mapping
  31. bin/xtp_basisset
  32. bin/xtp_map
  33. bin/xtp_modify_jobfile
  34. bin/xtp_parallel
  35. bin/xtp_qmmm2qm
  36. bin/xtp_run
  37. bin/xtp_tools
  38. bin/xtp_update_mapfile
  39. include/votca/csg/basebead.h
  40. include/votca/csg/bead.h
  41. include/votca/csg/beadlist.h
  42. include/votca/csg/beadmotif.h
  43. include/votca/csg/beadmotifalgorithms.h
  44. include/votca/csg/beadmotifconnector.h
  45. include/votca/csg/beadpair.h
  46. include/votca/csg/beadstructure.h
  47. include/votca/csg/beadstructurealgorithms.h
  48. include/votca/csg/beadtriple.h
  49. include/votca/csg/boundarycondition.h
  50. include/votca/csg/cgengine.h
  51. include/votca/csg/cgmoleculedef.h
  52. include/votca/csg/cgobserver.h
  53. include/votca/csg/csgapplication.h
  54. include/votca/csg/exclusionlist.h
  55. include/votca/csg/fileformatfactory.h
  56. include/votca/csg/imcio.h
  57. include/votca/csg/interaction.h
  58. include/votca/csg/map.h
  59. include/votca/csg/molecule.h
  60. include/votca/csg/moleculeitem.h
  61. include/votca/csg/nblist.h
  62. include/votca/csg/nblist_3body.h
  63. include/votca/csg/nblistgrid.h
  64. include/votca/csg/nblistgrid_3body.h
  65. include/votca/csg/nematicorder.h
  66. include/votca/csg/openbox.h
  67. include/votca/csg/orthorhombicbox.h
  68. include/votca/csg/pairlist.h
  69. include/votca/csg/pdbwriter.h
  70. include/votca/csg/potentialfunction.h
  71. include/votca/csg/potentialfunctioncbspl.h
  72. include/votca/csg/potentialfunctionlj126.h
  73. include/votca/csg/potentialfunctionljg.h
  74. include/votca/csg/residue.h
  75. include/votca/csg/topology.h
  76. include/votca/csg/topologymap.h
  77. include/votca/csg/topologyreader.h
  78. include/votca/csg/trajectoryreader.h
  79. include/votca/csg/trajectorywriter.h
  80. include/votca/csg/triclinicbox.h
  81. include/votca/csg/triplelist.h
  82. include/votca/csg/units.h
  83. include/votca/csg/version.h
  84. include/votca/csg/xyzreader.h
  85. include/votca/csg/xyzwriter.h
  86. include/votca/tools/NDimVector.h
  87. include/votca/tools/akimaspline.h
  88. include/votca/tools/application.h
  89. include/votca/tools/average.h
  90. include/votca/tools/calculator.h
  91. include/votca/tools/colors.h
  92. include/votca/tools/constants.h
  93. include/votca/tools/correlate.h
  94. include/votca/tools/crosscorrelate.h
  95. include/votca/tools/cubicspline.h
  96. include/votca/tools/datacollection.h
  97. include/votca/tools/edge.h
  98. include/votca/tools/edgecontainer.h
  99. include/votca/tools/eigen.h
  100. include/votca/tools/eigenio_matrixmarket.h
  101. include/votca/tools/eigensystem.h
  102. include/votca/tools/elements.h
  103. include/votca/tools/filesystem.h
  104. include/votca/tools/floatingpointcomparison.h
  105. include/votca/tools/getline.h
  106. include/votca/tools/globals.h
  107. include/votca/tools/graph.h
  108. include/votca/tools/graph_bf_visitor.h
  109. include/votca/tools/graph_df_visitor.h
  110. include/votca/tools/graphalgorithm.h
  111. include/votca/tools/graphdistvisitor.h
  112. include/votca/tools/graphnode.h
  113. include/votca/tools/graphvisitor.h
  114. include/votca/tools/histogram.h
  115. include/votca/tools/histogramnew.h
  116. include/votca/tools/identity.h
  117. include/votca/tools/lexical_cast.h
  118. include/votca/tools/linalg.h
  119. include/votca/tools/linspline.h
  120. include/votca/tools/mutex.h
  121. include/votca/tools/name.h
  122. include/votca/tools/objectfactory.h
  123. include/votca/tools/optionshandler.h
  124. include/votca/tools/property.h
  125. include/votca/tools/propertyiomanipulator.h
  126. include/votca/tools/random.h
  127. include/votca/tools/rangeparser.h
  128. include/votca/tools/reducededge.h
  129. include/votca/tools/reducedgraph.h
  130. include/votca/tools/spline.h
  131. include/votca/tools/structureparameters.h
  132. include/votca/tools/table.h
  133. include/votca/tools/thread.h
  134. include/votca/tools/tokenizer.h
  135. include/votca/tools/types.h
  136. include/votca/tools/unitconverter.h
  137. include/votca/tools/version.h
  138. include/votca/tools/votca_tools_config.h
  139. include/votca/xtp/ERIs.h
  140. include/votca/xtp/GaussianQuadratureBase.h
  141. include/votca/xtp/ImaginaryAxisIntegration.h
  142. include/votca/xtp/IncrementalFockBuilder.h
  143. include/votca/xtp/IndexParser.h
  144. include/votca/xtp/adiis.h
  145. include/votca/xtp/adiis_costfunction.h
  146. include/votca/xtp/amplitude_integration.h
  147. include/votca/xtp/anderson_mixing.h
  148. include/votca/xtp/aobasis.h
  149. include/votca/xtp/aomatrix.h
  150. include/votca/xtp/aopotential.h
  151. include/votca/xtp/aoshell.h
  152. include/votca/xtp/aotransform.h
  153. include/votca/xtp/atom.h
  154. include/votca/xtp/atomcontainer.h
  155. include/votca/xtp/basisset.h
  156. include/votca/xtp/bfgs_trm.h
  157. include/votca/xtp/bse.h
  158. include/votca/xtp/bse_operator.h
  159. include/votca/xtp/bse_population.h
  160. include/votca/xtp/bsecoupling.h
  161. include/votca/xtp/bseoperator_btda.h
  162. include/votca/xtp/calculatorfactory.h
  163. include/votca/xtp/chargecarrier.h
  164. include/votca/xtp/checkpoint.h
  165. include/votca/xtp/checkpoint_utils.h
  166. include/votca/xtp/checkpointreader.h
  167. include/votca/xtp/checkpointtable.h
  168. include/votca/xtp/checkpointwriter.h
  169. include/votca/xtp/classicalsegment.h
  170. include/votca/xtp/convergenceacc.h
  171. include/votca/xtp/couplingbase.h
  172. include/votca/xtp/cubefile_writer.h
  173. include/votca/xtp/cudamatrix.h
  174. include/votca/xtp/cudapipeline.h
  175. include/votca/xtp/davidsonsolver.h
  176. include/votca/xtp/density_integration.h
  177. include/votca/xtp/dftcoupling.h
  178. include/votca/xtp/dftengine.h
  179. include/votca/xtp/diis.h
  180. include/votca/xtp/dipoledipoleinteraction.h
  181. include/votca/xtp/ecpaobasis.h
  182. include/votca/xtp/ecpbasisset.h
  183. include/votca/xtp/eeinteractor.h
  184. include/votca/xtp/eigen.h
  185. include/votca/xtp/energy_costfunction.h
  186. include/votca/xtp/energy_terms.h
  187. include/votca/xtp/esp2multipole.h
  188. include/votca/xtp/espfit.h
  189. include/votca/xtp/filterfactory.h
  190. include/votca/xtp/forces.h
  191. include/votca/xtp/gaussianwriter.h
  192. include/votca/xtp/geometry_optimization.h
  193. include/votca/xtp/glink.h
  194. include/votca/xtp/gnode.h
  195. include/votca/xtp/grid.h
  196. include/votca/xtp/grid_containers.h
  197. include/votca/xtp/gridbox.h
  198. include/votca/xtp/gw.h
  199. include/votca/xtp/gwbse.h
  200. include/votca/xtp/gwbseengine.h
  201. include/votca/xtp/gyration.h
  202. include/votca/xtp/hist.h
  203. include/votca/xtp/huffmantree.h
  204. include/votca/xtp/job.h
  205. include/votca/xtp/jobcalculator.h
  206. include/votca/xtp/jobcalculatorfactory.h
  207. include/votca/xtp/jobtopology.h
  208. include/votca/xtp/kmccalculator.h
  209. include/votca/xtp/logger.h
  210. include/votca/xtp/make_libint_work.h
  211. include/votca/xtp/matrixfreeoperator.h
  212. include/votca/xtp/md2qmengine.h
  213. include/votca/xtp/mmregion.h
  214. include/votca/xtp/molden.h
  215. include/votca/xtp/nbo.h
  216. include/votca/xtp/newton_rapson.h
  217. include/votca/xtp/openmp_cuda.h
  218. include/votca/xtp/optimiser_costfunction.h
  219. include/votca/xtp/orbitals.h
  220. include/votca/xtp/orbreorder.h
  221. include/votca/xtp/paircalculator.h
  222. include/votca/xtp/parallelxjobcalc.h
  223. include/votca/xtp/polarregion.h
  224. include/votca/xtp/polarsite.h
  225. include/votca/xtp/populationanalysis.h
  226. include/votca/xtp/ppm.h
  227. include/votca/xtp/progressobserver.h
  228. include/votca/xtp/qmatom.h
  229. include/votca/xtp/qmcalculator.h
  230. include/votca/xtp/qmfragment.h
  231. include/votca/xtp/qmmolecule.h
  232. include/votca/xtp/qmnblist.h
  233. include/votca/xtp/qmpackage.h
  234. include/votca/xtp/qmpackagefactory.h
  235. include/votca/xtp/qmpair.h
  236. include/votca/xtp/qmregion.h
  237. include/votca/xtp/qmstate.h
  238. include/votca/xtp/qmthread.h
  239. include/votca/xtp/qmtool.h
  240. include/votca/xtp/quadrature_factory.h
  241. include/votca/xtp/radial_euler_maclaurin_rule.h
  242. include/votca/xtp/rate_engine.h
  243. include/votca/xtp/region.h
  244. include/votca/xtp/regular_grid.h
  245. include/votca/xtp/rpa.h
  246. include/votca/xtp/segid.h
  247. include/votca/xtp/segment.h
  248. include/votca/xtp/segmentmapper.h
  249. include/votca/xtp/sigma_base.h
  250. include/votca/xtp/sigmafactory.h
  251. include/votca/xtp/sphere_lebedev_rule.h
  252. include/votca/xtp/stateapplication.h
  253. include/votca/xtp/statefilter_base.h
  254. include/votca/xtp/statesaver.h
  255. include/votca/xtp/statetracker.h
  256. include/votca/xtp/staticregion.h
  257. include/votca/xtp/staticsite.h
  258. include/votca/xtp/symmetric_matrix.h
  259. include/votca/xtp/threecenter.h
  260. include/votca/xtp/toolfactory.h
  261. include/votca/xtp/topology.h
  262. include/votca/xtp/trustregion.h
  263. include/votca/xtp/vc2index.h
  264. include/votca/xtp/version.h
  265. include/votca/xtp/votca_xtp_config.h
  266. include/votca/xtp/vxc_functionals.h
  267. include/votca/xtp/vxc_grid.h
  268. include/votca/xtp/vxc_potential.h
  269. include/votca/xtp/xtpapplication.h
  270. lib/cmake/VOTCA_CSG/VOTCA_CSGConfig.cmake
  271. lib/cmake/VOTCA_CSG/VOTCA_CSGConfigVersion.cmake
  272. lib/cmake/VOTCA_CSG/VOTCA_CSG_Targets-release.cmake
  273. lib/cmake/VOTCA_CSG/VOTCA_CSG_Targets.cmake
  274. lib/cmake/VOTCA_TOOLS/FindFFTW3.cmake
  275. lib/cmake/VOTCA_TOOLS/VOTCA_TOOLSConfig.cmake
  276. lib/cmake/VOTCA_TOOLS/VOTCA_TOOLSConfigVersion.cmake
  277. lib/cmake/VOTCA_TOOLS/VOTCA_TOOLS_Targets-release.cmake
  278. lib/cmake/VOTCA_TOOLS/VOTCA_TOOLS_Targets.cmake
  279. lib/cmake/VOTCA_XTP/VOTCA_XTPConfig.cmake
  280. lib/cmake/VOTCA_XTP/VOTCA_XTPConfigVersion.cmake
  281. lib/cmake/VOTCA_XTP/VOTCA_XTP_Targets-release.cmake
  282. lib/cmake/VOTCA_XTP/VOTCA_XTP_Targets.cmake
  283. lib/libvotca_csg.so
  284. lib/libvotca_csg.so.2022
  285. lib/libvotca_tools.so
  286. lib/libvotca_tools.so.2022
  287. lib/libvotca_xtp.so
  288. lib/libvotca_xtp.so.2022
  289. share/man/man1/csg_boltzmann.1.gz
  290. share/man/man1/csg_call.1.gz
  291. share/man/man1/csg_density.1.gz
  292. share/man/man1/csg_dlptopol.1.gz
  293. share/man/man1/csg_dump.1.gz
  294. share/man/man1/csg_fluctuations.1.gz
  295. share/man/man1/csg_fmatch.1.gz
  296. share/man/man1/csg_gmxtopol.1.gz
  297. share/man/man1/csg_imc_solve.1.gz
  298. share/man/man1/csg_inverse.1.gz
  299. share/man/man1/csg_map.1.gz
  300. share/man/man1/csg_orientcorr.1.gz
  301. share/man/man1/csg_part_dist.1.gz
  302. share/man/man1/csg_partial_rdf.1.gz
  303. share/man/man1/csg_property.1.gz
  304. share/man/man1/csg_radii.1.gz
  305. share/man/man1/csg_resample.1.gz
  306. share/man/man1/csg_reupdate.1.gz
  307. share/man/man1/csg_sphericalorder.1.gz
  308. share/man/man1/csg_stat.1.gz
  309. share/man/man1/csg_traj_force.1.gz
  310. share/man/man1/votca_compare.1.gz
  311. share/man/man1/votca_help2doc.1.gz
  312. share/man/man1/votca_property.1.gz
  313. share/man/man1/xtp_autogen_mapping.1.gz
  314. share/man/man1/xtp_basisset.1.gz
  315. share/man/man1/xtp_map.1.gz
  316. share/man/man1/xtp_modify_jobfile.1.gz
  317. share/man/man1/xtp_parallel.1.gz
  318. share/man/man1/xtp_qmmm2qm.1.gz
  319. share/man/man1/xtp_run.1.gz
  320. share/man/man1/xtp_tools.1.gz
  321. share/man/man1/xtp_update_mapfile.1.gz
  322. share/man/man7/votca-csg.7.gz
  323. share/man/man7/votca-tools.7.gz
  324. share/votca/csg-tutorials/LJ1-LJ2/imc/LJ1-LJ1.dist.tgt
  325. share/votca/csg-tutorials/LJ1-LJ2/imc/LJ1-LJ2.dist.tgt
  326. share/votca/csg-tutorials/LJ1-LJ2/imc/LJ2-LJ2.dist.tgt
  327. share/votca/csg-tutorials/LJ1-LJ2/imc/conf.gro
  328. share/votca/csg-tutorials/LJ1-LJ2/imc/grompp.mdp
  329. share/votca/csg-tutorials/LJ1-LJ2/imc/index.ndx
  330. share/votca/csg-tutorials/LJ1-LJ2/imc/run.sh
  331. share/votca/csg-tutorials/LJ1-LJ2/imc/settings.xml
  332. share/votca/csg-tutorials/LJ1-LJ2/imc/settings_pre.xml
  333. share/votca/csg-tutorials/LJ1-LJ2/imc/svd.py
  334. share/votca/csg-tutorials/LJ1-LJ2/imc/table.xvg
  335. share/votca/csg-tutorials/LJ1-LJ2/imc/topol.top
  336. share/votca/csg-tutorials/README.rst
  337. share/votca/csg-tutorials/guide/README.rst
  338. share/votca/csg-tutorials/hexane/atomistic/Extract_Energies.sh
  339. share/votca/csg-tutorials/hexane/atomistic/boltzmann_cmds
  340. share/votca/csg-tutorials/hexane/atomistic/conf.gro
  341. share/votca/csg-tutorials/hexane/atomistic/grompp.mdp
  342. share/votca/csg-tutorials/hexane/atomistic/hexane.xml
  343. share/votca/csg-tutorials/hexane/atomistic/run.sh
  344. share/votca/csg-tutorials/hexane/atomistic/run_Boltzmann.sh
  345. share/votca/csg-tutorials/hexane/atomistic/settings.xml
  346. share/votca/csg-tutorials/hexane/atomistic/topol.top
  347. share/votca/csg-tutorials/hexane/force_matching/fmatch.xml
  348. share/votca/csg-tutorials/hexane/force_matching/hexane.xml
  349. share/votca/csg-tutorials/hexane/force_matching/run.sh
  350. share/votca/csg-tutorials/hexane/hybrid_force_matching/Extract_Energies.sh
  351. share/votca/csg-tutorials/hexane/hybrid_force_matching/README
  352. share/votca/csg-tutorials/hexane/hybrid_force_matching/fmatch.xml
  353. share/votca/csg-tutorials/hexane/hybrid_force_matching/hexane.xml
  354. share/votca/csg-tutorials/hexane/hybrid_force_matching/run.sh
  355. share/votca/csg-tutorials/hexane/hybrid_force_matching/topol.top
  356. share/votca/csg-tutorials/hexane/ibi_all/A-A.dist.tgt
  357. share/votca/csg-tutorials/hexane/ibi_all/A-B.dist.tgt
  358. share/votca/csg-tutorials/hexane/ibi_all/B-B.dist.tgt
  359. share/votca/csg-tutorials/hexane/ibi_all/Extract_Energies.sh
  360. share/votca/csg-tutorials/hexane/ibi_all/angle.dist.tgt
  361. share/votca/csg-tutorials/hexane/ibi_all/bond.dist.tgt
  362. share/votca/csg-tutorials/hexane/ibi_all/conf.gro
  363. share/votca/csg-tutorials/hexane/ibi_all/grompp.mdp
  364. share/votca/csg-tutorials/hexane/ibi_all/hexane_cg.xml
  365. share/votca/csg-tutorials/hexane/ibi_all/index.ndx
  366. share/votca/csg-tutorials/hexane/ibi_all/run.sh
  367. share/votca/csg-tutorials/hexane/ibi_all/settings.xml
  368. share/votca/csg-tutorials/hexane/ibi_all/table.xvg
  369. share/votca/csg-tutorials/hexane/ibi_all/topol.top
  370. share/votca/csg-tutorials/hexane/ibi_nonbonded/A-A.dist.tgt
  371. share/votca/csg-tutorials/hexane/ibi_nonbonded/A-B.dist.tgt
  372. share/votca/csg-tutorials/hexane/ibi_nonbonded/B-B.dist.tgt
  373. share/votca/csg-tutorials/hexane/ibi_nonbonded/Extract_Energies.sh
  374. share/votca/csg-tutorials/hexane/ibi_nonbonded/angle.xml
  375. share/votca/csg-tutorials/hexane/ibi_nonbonded/boltzmann_cmds
  376. share/votca/csg-tutorials/hexane/ibi_nonbonded/bond.xml
  377. share/votca/csg-tutorials/hexane/ibi_nonbonded/conf.gro
  378. share/votca/csg-tutorials/hexane/ibi_nonbonded/grompp.mdp
  379. share/votca/csg-tutorials/hexane/ibi_nonbonded/index.ndx
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  900. share/votca/scripts/inverse/potential_to_gromacs.sh
  901. share/votca/scripts/inverse/potential_to_lammps.sh
  902. share/votca/scripts/inverse/potentials_to_dlpoly.sh
  903. share/votca/scripts/inverse/potentials_to_generic.sh
  904. share/votca/scripts/inverse/pre_update_re.sh
  905. share/votca/scripts/inverse/prepare_generic.sh
  906. share/votca/scripts/inverse/prepare_generic_single.sh
  907. share/votca/scripts/inverse/prepare_iie.sh
  908. share/votca/scripts/inverse/prepare_imc.sh
  909. share/votca/scripts/inverse/prepare_optimizer.sh
  910. share/votca/scripts/inverse/prepare_optimizer_single.sh
  911. share/votca/scripts/inverse/prepare_re.sh
  912. share/votca/scripts/inverse/pressure_cor_simple.pl
  913. share/votca/scripts/inverse/pressure_cor_wjk.pl
  914. share/votca/scripts/inverse/resample_target.sh
  915. share/votca/scripts/inverse/run_genericsim.sh
  916. share/votca/scripts/inverse/run_gromacs.sh
  917. share/votca/scripts/inverse/simplex_downhill_processor.pl
  918. share/votca/scripts/inverse/skeleton.pl
  919. share/votca/scripts/inverse/skeleton.sh
  920. share/votca/scripts/inverse/start_framework.sh
  921. share/votca/scripts/inverse/table_average.sh
  922. share/votca/scripts/inverse/table_change_flag.sh
  923. share/votca/scripts/inverse/table_combine.pl
  924. share/votca/scripts/inverse/table_dummy.sh
  925. share/votca/scripts/inverse/table_extrapolate.pl
  926. share/votca/scripts/inverse/table_functional.sh
  927. share/votca/scripts/inverse/table_get_value.pl
  928. share/votca/scripts/inverse/table_integrate.pl
  929. share/votca/scripts/inverse/table_linearop.pl
  930. share/votca/scripts/inverse/table_scale.pl
  931. share/votca/scripts/inverse/table_smooth.pl
  932. share/votca/scripts/inverse/table_smooth_at_cut_off.py
  933. share/votca/scripts/inverse/table_switch_border.pl
  934. share/votca/scripts/inverse/table_to_tab.pl
  935. share/votca/scripts/inverse/table_to_xvg.pl
  936. share/votca/scripts/inverse/tables_jackknife.pl
  937. share/votca/scripts/inverse/tag_file.sh
  938. share/votca/scripts/inverse/update_ibi.sh
  939. share/votca/scripts/inverse/update_ibi_pot.pl
  940. share/votca/scripts/inverse/update_ibi_single.sh
  941. share/votca/scripts/inverse/update_iie.sh
  942. share/votca/scripts/inverse/update_imc.sh
  943. share/votca/scripts/inverse/update_imc_single.sh
  944. share/votca/scripts/inverse/update_optimizer.sh
  945. share/votca/scripts/inverse/update_optimizer_single.sh
  946. share/votca/scripts/inverse/update_re.sh
  947. share/votca/template/CMakeLists.txt
  948. share/votca/template/template_serial.cc
  949. share/votca/template/template_threaded.cc
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  953. share/votca/xtp-tutorials/GROMACS/KMC_Methane/GROMACS_KMC.ipynb
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  2003. share/votca/xtp-tutorials/LAMMPS/KMC_Thiophene/MP_FILES/hole_chelpg/log2mps.xml
  2004. share/votca/xtp-tutorials/LAMMPS/KMC_Thiophene/MP_FILES/hole_chelpg/molpol.xml
  2005. share/votca/xtp-tutorials/LAMMPS/KMC_Thiophene/MP_FILES/hole_chelpg/polar.xml
  2006. share/votca/xtp-tutorials/LAMMPS/KMC_Thiophene/MP_FILES/hole_chelpg/system.gbw
  2007. share/votca/xtp-tutorials/LAMMPS/KMC_Thiophene/MP_FILES/hole_chelpg/system.inp
  2008. share/votca/xtp-tutorials/LAMMPS/KMC_Thiophene/MP_FILES/hole_chelpg/system.log
  2009. share/votca/xtp-tutorials/LAMMPS/KMC_Thiophene/MP_FILES/hole_chelpg/system.pc_chelpg
  2010. share/votca/xtp-tutorials/LAMMPS/KMC_Thiophene/MP_FILES/hole_chelpg/system.prop
  2011. share/votca/xtp-tutorials/LAMMPS/KMC_Thiophene/MP_FILES/hole_chelpg/system.vpot
  2012. share/votca/xtp-tutorials/LAMMPS/KMC_Thiophene/MP_FILES/hole_chelpg/system_property.txt
  2013. share/votca/xtp-tutorials/LAMMPS/KMC_Thiophene/MP_FILES/hole_chelpg/thiophene_h-pol.mps
  2014. share/votca/xtp-tutorials/LAMMPS/KMC_Thiophene/MP_FILES/hole_chelpg/thiophene_h.mps
  2015. share/votca/xtp-tutorials/LAMMPS/KMC_Thiophene/MP_FILES/thiophene_e.mps
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  2017. share/votca/xtp-tutorials/LAMMPS/KMC_Thiophene/MP_FILES/thiophene_n.mps
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  2027. share/votca/xtp-tutorials/LAMMPS/KMC_Thiophene/QC_FILES/REORG/Reorg_summary.csv
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  2084. share/votca/xtp-tutorials/LAMMPS/KMC_Thiophene/QC_FILES/thiophene_e.xyz
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  2214. share/votca/xtp-tutorials/LAMMPS/Thiophene/system.xml
  2215. share/votca/xtp-tutorials/LICENSE
  2216. share/votca/xtp-tutorials/README.rst
  2217. share/votca/xtp-tutorials/clean_notebooks.sh
  2218. share/votca/xtp-tutorials/share/doc/XTP-TUTORIAL.rst
  2219. share/votca/xtp-tutorials/share/doc/help.rst
  2220. share/votca/xtp-tutorials/tools/dftgwbse_CH4/DFTGWBSE_ENERGY.ipynb
  2221. share/votca/xtp-tutorials/tools/dftgwbse_CH4/dftgwbse2.xml
  2222. share/votca/xtp-tutorials/tools/dftgwbse_CH4/methane.xyz
  2223. share/votca/xtp-tutorials/tools/dftgwbse_CO_geoopt/CO.xyz
  2224. share/votca/xtp-tutorials/tools/dftgwbse_CO_geoopt/DFTGWBSE_OPTIMIZATION.ipynb
  2225. share/votca/xtp/basis_sets/3-21G.xml
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  2282. share/votca/xtp/benchmark/Geometries/Aromatic_hydrocarbons/Anthracene.xyz
  2283. share/votca/xtp/benchmark/Geometries/Aromatic_hydrocarbons/Benzene.xyz
  2284. share/votca/xtp/benchmark/Geometries/Aromatic_hydrocarbons/Decacene.xyz
  2285. share/votca/xtp/benchmark/Geometries/Aromatic_hydrocarbons/Heptacene.xyz
  2286. share/votca/xtp/benchmark/Geometries/Aromatic_hydrocarbons/Hexacene.xyz
  2287. share/votca/xtp/benchmark/Geometries/Aromatic_hydrocarbons/Naphthalene.xyz
  2288. share/votca/xtp/benchmark/Geometries/Aromatic_hydrocarbons/Nonacene.xyz
  2289. share/votca/xtp/benchmark/Geometries/Aromatic_hydrocarbons/Octacene.xyz
  2290. share/votca/xtp/benchmark/Geometries/Aromatic_hydrocarbons/Pentacene.xyz
  2291. share/votca/xtp/benchmark/Geometries/Aromatic_hydrocarbons/Tetracene.xyz
  2292. share/votca/xtp/benchmark/Geometries/Geometries_ThielSet/aldehydes_ketones_and_amides/acetamide.xyz
  2293. share/votca/xtp/benchmark/Geometries/Geometries_ThielSet/aldehydes_ketones_and_amides/acetone.xyz
  2294. share/votca/xtp/benchmark/Geometries/Geometries_ThielSet/aldehydes_ketones_and_amides/benzoquinone.xyz
  2295. share/votca/xtp/benchmark/Geometries/Geometries_ThielSet/aldehydes_ketones_and_amides/formaldehyde.xyz
  2296. share/votca/xtp/benchmark/Geometries/Geometries_ThielSet/aldehydes_ketones_and_amides/formamide.xyz
  2297. share/votca/xtp/benchmark/Geometries/Geometries_ThielSet/aldehydes_ketones_and_amides/propanamide.xyz
  2298. share/votca/xtp/benchmark/Geometries/Geometries_ThielSet/aromatic_hydrocarbons_and_heterocycles/benzene.xyz
  2299. share/votca/xtp/benchmark/Geometries/Geometries_ThielSet/aromatic_hydrocarbons_and_heterocycles/furan.xyz
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  2306. share/votca/xtp/benchmark/Geometries/Geometries_ThielSet/aromatic_hydrocarbons_and_heterocycles/pyrrole.xyz
  2307. share/votca/xtp/benchmark/Geometries/Geometries_ThielSet/aromatic_hydrocarbons_and_heterocycles/tetrazine.xyz
  2308. share/votca/xtp/benchmark/Geometries/Geometries_ThielSet/aromatic_hydrocarbons_and_heterocycles/triazine.xyz
  2309. share/votca/xtp/benchmark/Geometries/Geometries_ThielSet/nucleobases/adenine.xyz
  2310. share/votca/xtp/benchmark/Geometries/Geometries_ThielSet/nucleobases/cytosine.xyz
  2311. share/votca/xtp/benchmark/Geometries/Geometries_ThielSet/nucleobases/thymine.xyz
  2312. share/votca/xtp/benchmark/Geometries/Geometries_ThielSet/nucleobases/uracil.xyz
  2313. share/votca/xtp/benchmark/Geometries/Geometries_ThielSet/unsaturated_aliphatic_hydrocarbons/butadiene.xyz
  2314. share/votca/xtp/benchmark/Geometries/Geometries_ThielSet/unsaturated_aliphatic_hydrocarbons/cyclopentadiene.xyz
  2315. share/votca/xtp/benchmark/Geometries/Geometries_ThielSet/unsaturated_aliphatic_hydrocarbons/cyclopropene.xyz
  2316. share/votca/xtp/benchmark/Geometries/Geometries_ThielSet/unsaturated_aliphatic_hydrocarbons/ethene.xyz
  2317. share/votca/xtp/benchmark/Geometries/Geometries_ThielSet/unsaturated_aliphatic_hydrocarbons/hexatriene.xyz
  2318. share/votca/xtp/benchmark/Geometries/Geometries_ThielSet/unsaturated_aliphatic_hydrocarbons/norbornadiene.xyz
  2319. share/votca/xtp/benchmark/Geometries/Geometries_ThielSet/unsaturated_aliphatic_hydrocarbons/octatetraene.xyz
  2320. share/votca/xtp/benchmark/xtp_benchmark
  2321. share/votca/xtp/ecps/CRENBL_ECP.xml
  2322. share/votca/xtp/ecps/ECP2SDF.xml
  2323. share/votca/xtp/ecps/SBKJC_ECP.xml
  2324. share/votca/xtp/ecps/corelevels.xml
  2325. share/votca/xtp/ecps/def2-ecp.xml
  2326. share/votca/xtp/ecps/ecp.xml
  2327. share/votca/xtp/xml/apdft.xml
  2328. share/votca/xtp/xml/bsecoupling.xml
  2329. share/votca/xtp/xml/coupling.xml
  2330. share/votca/xtp/xml/densityanalysis.xml
  2331. share/votca/xtp/xml/dftcoupling.xml
  2332. share/votca/xtp/xml/dftgwbse.xml
  2333. share/votca/xtp/xml/dftpackage.xml
  2334. share/votca/xtp/xml/eanalyze.xml
  2335. share/votca/xtp/xml/einternal.xml
  2336. share/votca/xtp/xml/eqm.xml
  2337. share/votca/xtp/xml/esp2multipole.xml
  2338. share/votca/xtp/xml/excitoncoupling.xml
  2339. share/votca/xtp/xml/gencube.xml
  2340. share/votca/xtp/xml/gpu_benchmark.xml
  2341. share/votca/xtp/xml/gwbse.xml
  2342. share/votca/xtp/xml/ianalyze.xml
  2343. share/votca/xtp/xml/iexcitoncl.xml
  2344. share/votca/xtp/xml/iqm.xml
  2345. share/votca/xtp/xml/kmclifetime.xml
  2346. share/votca/xtp/xml/kmcmultiple.xml
  2347. share/votca/xtp/xml/log2mps.xml
  2348. share/votca/xtp/xml/mapchecker.xml
  2349. share/votca/xtp/xml/mol2orb.xml
  2350. share/votca/xtp/xml/molpol.xml
  2351. share/votca/xtp/xml/neighborlist.xml
  2352. share/votca/xtp/xml/orb2fchk.xml
  2353. share/votca/xtp/xml/orb2mol.xml
  2354. share/votca/xtp/xml/partialcharges.xml
  2355. share/votca/xtp/xml/polar.xml
  2356. share/votca/xtp/xml/qmmm.xml
  2357. share/votca/xtp/xml/region.xml
  2358. share/votca/xtp/xml/spectrum.xml
  2359. share/votca/xtp/xml/statetracker.xml
  2360. share/votca/xtp/xml/subpackages/bsecoupling.xml
  2361. share/votca/xtp/xml/subpackages/dftcoupling.xml
  2362. share/votca/xtp/xml/subpackages/dftpackage.xml
  2363. share/votca/xtp/xml/subpackages/esp2multipole.xml
  2364. share/votca/xtp/xml/subpackages/gwbse.xml
  2365. share/votca/xtp/xml/subpackages/polar.xml
  2366. share/votca/xtp/xml/subpackages/region.xml
  2367. share/votca/xtp/xml/subpackages/statetracker.xml
  2368. share/votca/xtp/xml/vaverage.xml
  2369. @owner
  2370. @group
  2371. @mode
Collapse this list.
Dependency lines:
  • For RUN/BUILD depends:
    • votca>0:science/votca
  • For LIB depends:
    • libvotca_csg.so:science/votca
    • libvotca_tools.so:science/votca
    • libvotca_xtp.so:science/votca
To install the port:
cd /usr/ports/science/votca/ && make install clean
To add the package, run one of these commands:
  • pkg install science/votca
  • pkg install votca
NOTE: If this package has multiple flavors (see below), then use one of them instead of the name specified above.
PKGNAME: votca
Flavors: there is no flavor information for this port.
distinfo:
Packages (timestamps in pop-ups are UTC):
votca
ABIlatestquarterly
FreeBSD:11:aarch64-1.6.1
FreeBSD:11:amd642021.2.185602021
FreeBSD:11:armv6--
FreeBSD:11:i386--
FreeBSD:11:mips--
FreeBSD:11:mips64--
FreeBSD:12:aarch64-2022
FreeBSD:12:amd642022_22022
FreeBSD:12:armv6--
FreeBSD:12:armv7-1.6.2
FreeBSD:12:i386--
FreeBSD:12:mips--
FreeBSD:12:mips64--
FreeBSD:12:powerpc64--
FreeBSD:13:aarch642022_22022
FreeBSD:13:amd642022_22022
FreeBSD:13:armv6--
FreeBSD:13:armv7--
FreeBSD:13:i386--
FreeBSD:13:mips--
FreeBSD:13:mips64--
FreeBSD:13:powerpc64--
FreeBSD:14:aarch642022_2-
FreeBSD:14:amd642022_2-
FreeBSD:14:armv6--
FreeBSD:14:armv7--
FreeBSD:14:i386--
FreeBSD:14:mips--
FreeBSD:14:mips64--
FreeBSD:14:powerpc642021-
 

Dependencies
NOTE: FreshPorts displays only information on required and default dependencies. Optional dependencies are not covered.
Build dependencies:
  1. bash : shells/bash
  2. lmp : science/lammps
  3. py38-h5py>0 : science/py-h5py@py38
  4. py38-lxml>0 : devel/py-lxml@py38
  5. rdkit>0 : science/rdkit
  6. cmake : devel/cmake
  7. ninja : devel/ninja
  8. eigen3.pc : math/eigen3
  9. pkgconf>=1.3.0_1 : devel/pkgconf
  10. perl5>=5.32.r0<5.33 : lang/perl5.32
Runtime dependencies:
  1. bash : shells/bash
  2. py38-numpy>=1.16,1<1.23,1 : math/py-numpy@py38
  3. py38-h5py>0 : science/py-h5py@py38
  4. py38-lxml>0 : devel/py-lxml@py38
  5. rdkit>0 : science/rdkit
  6. python3.8 : lang/python38
  7. perl5>=5.32.r0<5.33 : lang/perl5.32
Library dependencies:
  1. libboost_program_options.so : devel/boost-libs
  2. libecpint.so : science/libecpint
  3. libexpat.so : textproc/expat2
  4. libfftw3.so : math/fftw3
  5. libgromacs_d.so : science/gromacs
  6. libhdf5.so : science/hdf5
  7. libint2.so : science/libint2
  8. libsz.so : science/libaec
  9. libxc.so : science/libxc
There are no ports dependent upon this port

Configuration Options:
Options name:

USES:

FreshPorts was unable to extract/find any pkg message
Master Sites:
Expand this list (1 items)
Collapse this list.
  1. https://codeload.github.com/votca/votca/tar.gz/v2022?dummy=/
Collapse this list.

Number of commits found: 20

Commit History - (may be incomplete: see SVNWeb link above for full details)
DateByDescription
16 Jun 2022 15:13:01
 files touched by this commit commit hash:328ae4074233a5b85e0e38efece1af5dcc218160  2022_2
Po-Chuan Hsieh (sunpoet) search for other commits by this committer
*/*: Replace science/szip with science/libaec

- Bump PORTREVISION of dependent ports for dependency change

szip does not allow redistribution in binary form without proper commercial
license. Its LICENSE_PERMS should be set to no-auto-accept which blocks building
this port, therefore building dependent ports are also blocked. Switch all
dependent ports to science/libaec to avoid conflicts and license issue.

PR:		228743, 246097, 250165
22 May 2022 20:17:16
 files touched by this commit commit hash:b082b3d13e8c4872b73fb681eb99b261926ac9cd  2022_1
Dima Panov (fluffy) search for other commits by this committer
devel/boost-all: bump all library consumers after boost upgrade

PR:	246106
16 May 2022 06:49:43
 files touched by this commit commit hash:2d34c2bfeaa82867acfa7d73bec9644b2acecbb1  2022
Loïc Bartoletti (lbartoletti) search for other commits by this committer
devel/cmake: Update to 3.23.0

Update to 3.23.0.
Fix pkg-plist: using the default share/man location

Release Notes:
  https://cmake.org/cmake/help/v3.23/release/3.23.html

PR:		262886
Exp-run by:	antoine
25 Jan 2022 07:52:16
 files touched by this commit commit hash:b07d5299192a7d1979e0fdfbe3926f81fb686eb8  2022
Yuri Victorovich (yuri) search for other commits by this committer
science/votca: Fix tests
24 Jan 2022 21:28:00
 files touched by this commit commit hash:322c0325932a5a2f6ed89821f82f27a3edddef8f  2022
Yuri Victorovich (yuri) search for other commits by this committer
science/votca: Update 2021.2-18560 -> 2022

Reported by:	portscout
29 Sep 2021 00:49:03
 files touched by this commit commit hash:8eac9dc021cfbd1073894448cb07edb922954585  2021.2.18560
Yuri Victorovich (yuri) search for other commits by this committer
science/votca: Update 2021.2 -> 2021.2-18560

This fixed 6 failing testcases. The patch fixing these testcases
doesn't apply to 2021.2, so the port is updated to the latest
commit.
24 Sep 2021 02:04:20
 files touched by this commit commit hash:fae27f575deb8a4f41c2fb0679a1eb74a1704f7e  2021.2
Yuri Victorovich (yuri) search for other commits by this committer
science/votca: Update 2021.1 -> 2021.2

Reported by:	portscout
19 Jul 2021 00:49:20
 files touched by this commit commit hash:08fcb6c859c194e67a6421e230ce0e80bb6700ef  2021.1
Yuri Victorovich (yuri) search for other commits by this committer
science/votca: Update 2021 -> 2021.1

Reported by:	portscout
07 Apr 2021 08:09:01
 files touched by this commit commit hash:cf118ccf875508b9a1c570044c93cfcc82bd455c  2021
Mathieu Arnold (mat) search for other commits by this committer
One more small cleanup, forgotten yesterday.
Reported by:	lwhsu
06 Apr 2021 14:31:07
 files touched by this commit commit hash:305f148f482daf30dcf728039d03d019f88344eb  2021
Mathieu Arnold (mat) search for other commits by this committer
Remove # $FreeBSD$ from Makefiles.
14 Mar 2021 07:38:07
Original commit files touched by this commit Revision:568364  2021
yuri search for other commits by this committer
science/votca: Update 1.6.3 -> 2021

Reported by:	portscout
18 Dec 2020 05:40:58
Original commit files touched by this commit Revision:558351  1.6.3
yuri search for other commits by this committer
science/votca: Update 1.6.2 -> 1.6.3
12 Dec 2020 17:04:37
Original commit files touched by this commit Revision:557839  1.6.2_1
thierry search for other commits by this committer
- Upgrade math/eigen3 to 3.3.8;

- Add some dependencies which might be detected by Find_Package but not
registered;

- Bump PORTREVISION of consumers.

PR:		250833
Submitted by:	/me
Approved by:	tcberner@ (KDE / maintainer) + exp-run
29 Aug 2020 18:44:12
Original commit files touched by this commit Revision:546934  1.6.2
yuri search for other commits by this committer
science/votca: Update 1.6.1 -> 1.6.2

Reported by:	portscout
24 Jun 2020 02:07:29
Original commit files touched by this commit Revision:540011  1.6.1
yuri search for other commits by this committer
science/votca: Update 1.6 -> 1.6.1

Reported by:	portscout
17 Jun 2020 01:57:30
Original commit files touched by this commit Revision:539398  1.6_1
yuri search for other commits by this committer
science/votca: Revert unintended changes
17 Jun 2020 01:54:26
Original commit files touched by this commit Revision:539397  1.6_1
yuri search for other commits by this committer
science/votca: Broken on i386

Reported by:	fallout
06 May 2020 12:04:05
Original commit files touched by this commit Revision:534168  1.6_1
linimon search for other commits by this committer
Add compiler:c++14-lang to USES to fix build on GCC-based systems:

  Target "cmTC_057ba" requires the language dialect "CXX14" , but CMake does
  not know the compile flags to use to enable it.

Approved by:	portmgr (tier-2 blanket)
05 May 2020 05:13:52
Original commit files touched by this commit Revision:534024  1.6_1
yuri search for other commits by this committer
science/votca: Enable the XTP library
05 May 2020 01:19:23
Original commit files touched by this commit Revision:534004  1.6
yuri search for other commits by this committer
New port: science/votca: CSG and XTP: libraries for atomistic simulations

Number of commits found: 20