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Port details on branch 2022Q2
votca CSG and XTP: libraries for atomistic simulations
2023_1 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 2023Version 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: 2024-02-13 14:44:22
Commit Hash: db61653
License: APACHE20
WWW:
https://github.com/votca/votca
Description:
The Votca package contains two libraries: * VOTCA-CSG, a library which provides tools to develop coarse-grained potentials from atomistic simulation data * VOTCA-XTP, a library designed to determine electronic properties of organic materials from atomistic MD-trajectories.
Homepage    cgit ¦ Codeberg ¦ GitHub ¦ GitLab ¦ SVNWeb

Manual pages:
FreshPorts has no man page information for this port.
pkg-plist: as obtained via: make generate-plist
Expand this list (1324 items)
Collapse this list.
  1. @ldconfig
  2. /usr/local/share/licenses/votca-2023_1/catalog.mk
  3. /usr/local/share/licenses/votca-2023_1/LICENSE
  4. /usr/local/share/licenses/votca-2023_1/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_property
  28. bin/xtp_autogen_mapping
  29. bin/xtp_basisset
  30. bin/xtp_map
  31. bin/xtp_modify_jobfile
  32. bin/xtp_parallel
  33. bin/xtp_qmmm2qm
  34. bin/xtp_run
  35. bin/xtp_tools
  36. bin/xtp_update_mapfile
  37. include/votca/csg/basebead.h
  38. include/votca/csg/bead.h
  39. include/votca/csg/beadlist.h
  40. include/votca/csg/beadmotif.h
  41. include/votca/csg/beadmotifalgorithms.h
  42. include/votca/csg/beadmotifconnector.h
  43. include/votca/csg/beadpair.h
  44. include/votca/csg/beadstructure.h
  45. include/votca/csg/beadstructurealgorithms.h
  46. include/votca/csg/beadtriple.h
  47. include/votca/csg/boundarycondition.h
  48. include/votca/csg/cgengine.h
  49. include/votca/csg/cgmoleculedef.h
  50. include/votca/csg/cgobserver.h
  51. include/votca/csg/csgapplication.h
  52. include/votca/csg/exclusionlist.h
  53. include/votca/csg/fileformatfactory.h
  54. include/votca/csg/imcio.h
  55. include/votca/csg/interaction.h
  56. include/votca/csg/map.h
  57. include/votca/csg/molecule.h
  58. include/votca/csg/moleculeitem.h
  59. include/votca/csg/nblist.h
  60. include/votca/csg/nblist_3body.h
  61. include/votca/csg/nblistgrid.h
  62. include/votca/csg/nblistgrid_3body.h
  63. include/votca/csg/nematicorder.h
  64. include/votca/csg/openbox.h
  65. include/votca/csg/orthorhombicbox.h
  66. include/votca/csg/pairlist.h
  67. include/votca/csg/pdbwriter.h
  68. include/votca/csg/potentialfunction.h
  69. include/votca/csg/potentialfunctioncbspl.h
  70. include/votca/csg/potentialfunctionlj126.h
  71. include/votca/csg/potentialfunctionljg.h
  72. include/votca/csg/residue.h
  73. include/votca/csg/topology.h
  74. include/votca/csg/topologymap.h
  75. include/votca/csg/topologyreader.h
  76. include/votca/csg/trajectoryreader.h
  77. include/votca/csg/trajectorywriter.h
  78. include/votca/csg/triclinicbox.h
  79. include/votca/csg/triplelist.h
  80. include/votca/csg/units.h
  81. include/votca/csg/version.h
  82. include/votca/csg/xyzreader.h
  83. include/votca/csg/xyzwriter.h
  84. include/votca/tools/NDimVector.h
  85. include/votca/tools/akimaspline.h
  86. include/votca/tools/application.h
  87. include/votca/tools/average.h
  88. include/votca/tools/calculator.h
  89. include/votca/tools/colors.h
  90. include/votca/tools/constants.h
  91. include/votca/tools/correlate.h
  92. include/votca/tools/crosscorrelate.h
  93. include/votca/tools/cubicspline.h
  94. include/votca/tools/datacollection.h
  95. include/votca/tools/edge.h
  96. include/votca/tools/edgecontainer.h
  97. include/votca/tools/eigen.h
  98. include/votca/tools/eigenio_matrixmarket.h
  99. include/votca/tools/eigensystem.h
  100. include/votca/tools/elements.h
  101. include/votca/tools/filesystem.h
  102. include/votca/tools/floatingpointcomparison.h
  103. include/votca/tools/getline.h
  104. include/votca/tools/globals.h
  105. include/votca/tools/graph.h
  106. include/votca/tools/graph_bf_visitor.h
  107. include/votca/tools/graph_df_visitor.h
  108. include/votca/tools/graphalgorithm.h
  109. include/votca/tools/graphdistvisitor.h
  110. include/votca/tools/graphnode.h
  111. include/votca/tools/graphvisitor.h
  112. include/votca/tools/histogram.h
  113. include/votca/tools/histogramnew.h
  114. include/votca/tools/identity.h
  115. include/votca/tools/lexical_cast.h
  116. include/votca/tools/linalg.h
  117. include/votca/tools/linspline.h
  118. include/votca/tools/mutex.h
  119. include/votca/tools/name.h
  120. include/votca/tools/objectfactory.h
  121. include/votca/tools/optionshandler.h
  122. include/votca/tools/property.h
  123. include/votca/tools/propertyiomanipulator.h
  124. include/votca/tools/random.h
  125. include/votca/tools/rangeparser.h
  126. include/votca/tools/reducededge.h
  127. include/votca/tools/reducedgraph.h
  128. include/votca/tools/spline.h
  129. include/votca/tools/structureparameters.h
  130. include/votca/tools/table.h
  131. include/votca/tools/thread.h
  132. include/votca/tools/tokenizer.h
  133. include/votca/tools/types.h
  134. include/votca/tools/unitconverter.h
  135. include/votca/tools/version.h
  136. include/votca/tools/votca_tools_config.h
  137. include/votca/xtp/ERIs.h
  138. include/votca/xtp/GaussianQuadratureBase.h
  139. include/votca/xtp/ImaginaryAxisIntegration.h
  140. include/votca/xtp/IncrementalFockBuilder.h
  141. include/votca/xtp/IndexParser.h
  142. include/votca/xtp/activedensitymatrix.h
  143. include/votca/xtp/adiis.h
  144. include/votca/xtp/adiis_costfunction.h
  145. include/votca/xtp/amplitude_integration.h
  146. include/votca/xtp/anderson_mixing.h
  147. include/votca/xtp/aobasis.h
  148. include/votca/xtp/aomatrix.h
  149. include/votca/xtp/aopotential.h
  150. include/votca/xtp/aoshell.h
  151. include/votca/xtp/aotransform.h
  152. include/votca/xtp/atom.h
  153. include/votca/xtp/atomcontainer.h
  154. include/votca/xtp/basisset.h
  155. include/votca/xtp/bfgs_trm.h
  156. include/votca/xtp/bse.h
  157. include/votca/xtp/bse_operator.h
  158. include/votca/xtp/bse_population.h
  159. include/votca/xtp/bsecoupling.h
  160. include/votca/xtp/bseoperator_btda.h
  161. include/votca/xtp/calculatorfactory.h
  162. include/votca/xtp/chargecarrier.h
  163. include/votca/xtp/checkpoint.h
  164. include/votca/xtp/checkpoint_utils.h
  165. include/votca/xtp/checkpointreader.h
  166. include/votca/xtp/checkpointtable.h
  167. include/votca/xtp/checkpointwriter.h
  168. include/votca/xtp/classicalsegment.h
  169. include/votca/xtp/convergenceacc.h
  170. include/votca/xtp/couplingbase.h
  171. include/votca/xtp/cubefile_writer.h
  172. include/votca/xtp/cudamatrix.h
  173. include/votca/xtp/cudapipeline.h
  174. include/votca/xtp/davidsonsolver.h
  175. include/votca/xtp/density_integration.h
  176. include/votca/xtp/dftcoupling.h
  177. include/votca/xtp/dftengine.h
  178. include/votca/xtp/diis.h
  179. include/votca/xtp/dipoledipoleinteraction.h
  180. include/votca/xtp/ecpaobasis.h
  181. include/votca/xtp/ecpbasisset.h
  182. include/votca/xtp/eeinteractor.h
  183. include/votca/xtp/eigen.h
  184. include/votca/xtp/energy_terms.h
  185. include/votca/xtp/erdiabatization.h
  186. include/votca/xtp/esp2multipole.h
  187. include/votca/xtp/espfit.h
  188. include/votca/xtp/fcddiabatization.h
  189. include/votca/xtp/filterfactory.h
  190. include/votca/xtp/gaussianwriter.h
  191. include/votca/xtp/glink.h
  192. include/votca/xtp/gmhdiabatization.h
  193. include/votca/xtp/gnode.h
  194. include/votca/xtp/grid.h
  195. include/votca/xtp/grid_containers.h
  196. include/votca/xtp/gridbox.h
  197. include/votca/xtp/gw.h
  198. include/votca/xtp/gwbse.h
  199. include/votca/xtp/gwbseengine.h
  200. include/votca/xtp/gyration.h
  201. include/votca/xtp/hist.h
  202. include/votca/xtp/huffmantree.h
  203. include/votca/xtp/job.h
  204. include/votca/xtp/jobcalculator.h
  205. include/votca/xtp/jobcalculatorfactory.h
  206. include/votca/xtp/jobtopology.h
  207. include/votca/xtp/kmccalculator.h
  208. include/votca/xtp/logger.h
  209. include/votca/xtp/make_libint_work.h
  210. include/votca/xtp/matrixfreeoperator.h
  211. include/votca/xtp/md2qmengine.h
  212. include/votca/xtp/mmregion.h
  213. include/votca/xtp/molden.h
  214. include/votca/xtp/nbo.h
  215. include/votca/xtp/newton_rapson.h
  216. include/votca/xtp/openmp_cuda.h
  217. include/votca/xtp/optimiser_costfunction.h
  218. include/votca/xtp/orbitals.h
  219. include/votca/xtp/orbreorder.h
  220. include/votca/xtp/paircalculator.h
  221. include/votca/xtp/parallelxjobcalc.h
  222. include/votca/xtp/pmlocalization.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/transition_densities.h
  263. include/votca/xtp/trustregion.h
  264. include/votca/xtp/vc2index.h
  265. include/votca/xtp/version.h
  266. include/votca/xtp/votca_xtp_config.h
  267. include/votca/xtp/vxc_functionals.h
  268. include/votca/xtp/vxc_grid.h
  269. include/votca/xtp/vxc_potential.h
  270. include/votca/xtp/xtpapplication.h
  271. lib/cmake/VOTCA_CSG/VOTCA_CSGConfig.cmake
  272. lib/cmake/VOTCA_CSG/VOTCA_CSGConfigVersion.cmake
  273. lib/cmake/VOTCA_CSG/VOTCA_CSG_Targets-release.cmake
  274. lib/cmake/VOTCA_CSG/VOTCA_CSG_Targets.cmake
  275. lib/cmake/VOTCA_TOOLS/FindFFTW3.cmake
  276. lib/cmake/VOTCA_TOOLS/VOTCA_TOOLSConfig.cmake
  277. lib/cmake/VOTCA_TOOLS/VOTCA_TOOLSConfigVersion.cmake
  278. lib/cmake/VOTCA_TOOLS/VOTCA_TOOLS_Targets-release.cmake
  279. lib/cmake/VOTCA_TOOLS/VOTCA_TOOLS_Targets.cmake
  280. lib/cmake/VOTCA_XTP/VOTCA_XTPConfig.cmake
  281. lib/cmake/VOTCA_XTP/VOTCA_XTPConfigVersion.cmake
  282. lib/cmake/VOTCA_XTP/VOTCA_XTP_Targets-release.cmake
  283. lib/cmake/VOTCA_XTP/VOTCA_XTP_Targets.cmake
  284. lib/libvotca_csg.so
  285. lib/libvotca_csg.so.2023
  286. lib/libvotca_tools.so
  287. lib/libvotca_tools.so.2023
  288. lib/libvotca_xtp.so
  289. lib/libvotca_xtp.so.2023
  290. share/man/man1/csg_boltzmann.1.gz
  291. share/man/man1/csg_call.1.gz
  292. share/man/man1/csg_density.1.gz
  293. share/man/man1/csg_dlptopol.1.gz
  294. share/man/man1/csg_dump.1.gz
  295. share/man/man1/csg_fluctuations.1.gz
  296. share/man/man1/csg_fmatch.1.gz
  297. share/man/man1/csg_gmxtopol.1.gz
  298. share/man/man1/csg_imc_solve.1.gz
  299. share/man/man1/csg_inverse.1.gz
  300. share/man/man1/csg_map.1.gz
  301. share/man/man1/csg_orientcorr.1.gz
  302. share/man/man1/csg_part_dist.1.gz
  303. share/man/man1/csg_partial_rdf.1.gz
  304. share/man/man1/csg_property.1.gz
  305. share/man/man1/csg_radii.1.gz
  306. share/man/man1/csg_resample.1.gz
  307. share/man/man1/csg_reupdate.1.gz
  308. share/man/man1/csg_sphericalorder.1.gz
  309. share/man/man1/csg_stat.1.gz
  310. share/man/man1/csg_traj_force.1.gz
  311. share/man/man1/votca_property.1.gz
  312. share/man/man1/xtp_autogen_mapping.1.gz
  313. share/man/man1/xtp_basisset.1.gz
  314. share/man/man1/xtp_map.1.gz
  315. share/man/man1/xtp_modify_jobfile.1.gz
  316. share/man/man1/xtp_parallel.1.gz
  317. share/man/man1/xtp_qmmm2qm.1.gz
  318. share/man/man1/xtp_run.1.gz
  319. share/man/man1/xtp_tools.1.gz
  320. share/man/man1/xtp_update_mapfile.1.gz
  321. share/man/man7/votca-csg.7.gz
  322. share/man/man7/votca-tools.7.gz
  323. share/votca/csg-tutorials/LJ1-LJ2/imc/LJ1-LJ1.dist.tgt
  324. share/votca/csg-tutorials/LJ1-LJ2/imc/LJ1-LJ2.dist.tgt
  325. share/votca/csg-tutorials/LJ1-LJ2/imc/LJ2-LJ2.dist.tgt
  326. share/votca/csg-tutorials/LJ1-LJ2/imc/conf.gro
  327. share/votca/csg-tutorials/LJ1-LJ2/imc/grompp.mdp
  328. share/votca/csg-tutorials/LJ1-LJ2/imc/index.ndx
  329. share/votca/csg-tutorials/LJ1-LJ2/imc/run.sh
  330. share/votca/csg-tutorials/LJ1-LJ2/imc/settings.xml
  331. share/votca/csg-tutorials/LJ1-LJ2/imc/settings_pre.xml
  332. share/votca/csg-tutorials/LJ1-LJ2/imc/svd.py
  333. share/votca/csg-tutorials/LJ1-LJ2/imc/table.xvg
  334. share/votca/csg-tutorials/LJ1-LJ2/imc/topol.top
  335. share/votca/csg-tutorials/README.rst
  336. share/votca/csg-tutorials/hexane/atomistic/Extract_Energies.sh
  337. share/votca/csg-tutorials/hexane/atomistic/boltzmann_cmds
  338. share/votca/csg-tutorials/hexane/atomistic/conf.gro
  339. share/votca/csg-tutorials/hexane/atomistic/grompp.mdp
  340. share/votca/csg-tutorials/hexane/atomistic/hexane.xml
  341. share/votca/csg-tutorials/hexane/atomistic/run.sh
  342. share/votca/csg-tutorials/hexane/atomistic/run_Boltzmann.sh
  343. share/votca/csg-tutorials/hexane/atomistic/settings.xml
  344. share/votca/csg-tutorials/hexane/atomistic/topol.top
  345. share/votca/csg-tutorials/hexane/force_matching/fmatch.xml
  346. share/votca/csg-tutorials/hexane/force_matching/hexane.xml
  347. share/votca/csg-tutorials/hexane/force_matching/run.sh
  348. share/votca/csg-tutorials/hexane/hybrid_force_matching/Extract_Energies.sh
  349. share/votca/csg-tutorials/hexane/hybrid_force_matching/README
  350. share/votca/csg-tutorials/hexane/hybrid_force_matching/fmatch.xml
  351. share/votca/csg-tutorials/hexane/hybrid_force_matching/hexane.xml
  352. share/votca/csg-tutorials/hexane/hybrid_force_matching/run.sh
  353. share/votca/csg-tutorials/hexane/hybrid_force_matching/topol.top
  354. share/votca/csg-tutorials/hexane/ibi_all/A-A.dist.tgt
  355. share/votca/csg-tutorials/hexane/ibi_all/A-B.dist.tgt
  356. share/votca/csg-tutorials/hexane/ibi_all/B-B.dist.tgt
  357. share/votca/csg-tutorials/hexane/ibi_all/Extract_Energies.sh
  358. share/votca/csg-tutorials/hexane/ibi_all/angle.dist.tgt
  359. share/votca/csg-tutorials/hexane/ibi_all/bond.dist.tgt
  360. share/votca/csg-tutorials/hexane/ibi_all/conf.gro
  361. share/votca/csg-tutorials/hexane/ibi_all/grompp.mdp
  362. share/votca/csg-tutorials/hexane/ibi_all/hexane_cg.xml
  363. share/votca/csg-tutorials/hexane/ibi_all/index.ndx
  364. share/votca/csg-tutorials/hexane/ibi_all/run.sh
  365. share/votca/csg-tutorials/hexane/ibi_all/settings.xml
  366. share/votca/csg-tutorials/hexane/ibi_all/table.xvg
  367. share/votca/csg-tutorials/hexane/ibi_all/topol.top
  368. share/votca/csg-tutorials/hexane/ibi_nonbonded/A-A.dist.tgt
  369. share/votca/csg-tutorials/hexane/ibi_nonbonded/A-B.dist.tgt
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  1126. share/votca/xtp-tutorials/LAMMPS/Thiophene/QC_FILES/REORG/nGEO/neutral/system.log
  1127. share/votca/xtp-tutorials/LAMMPS/Thiophene/QC_FILES/REORG/nGEO/neutral/system.prop
  1128. share/votca/xtp-tutorials/LAMMPS/Thiophene/QC_FILES/REORG/nGEO/neutral/system_property.txt
  1129. share/votca/xtp-tutorials/LAMMPS/Thiophene/QC_FILES/REORG/nGEO/system.xyz
  1130. share/votca/xtp-tutorials/LAMMPS/Thiophene/QC_FILES/electrom_opt/system.engrad
  1131. share/votca/xtp-tutorials/LAMMPS/Thiophene/QC_FILES/electrom_opt/system.gbw
  1132. share/votca/xtp-tutorials/LAMMPS/Thiophene/QC_FILES/electrom_opt/system.inp
  1133. share/votca/xtp-tutorials/LAMMPS/Thiophene/QC_FILES/electrom_opt/system.log
  1134. share/votca/xtp-tutorials/LAMMPS/Thiophene/QC_FILES/electrom_opt/system.opt
  1135. share/votca/xtp-tutorials/LAMMPS/Thiophene/QC_FILES/electrom_opt/system.prop
  1136. share/votca/xtp-tutorials/LAMMPS/Thiophene/QC_FILES/electrom_opt/system.trj
  1137. share/votca/xtp-tutorials/LAMMPS/Thiophene/QC_FILES/electrom_opt/system.xyz
  1138. share/votca/xtp-tutorials/LAMMPS/Thiophene/QC_FILES/electrom_opt/system_property.txt
  1139. share/votca/xtp-tutorials/LAMMPS/Thiophene/QC_FILES/hole_opt/system.engrad
  1140. share/votca/xtp-tutorials/LAMMPS/Thiophene/QC_FILES/hole_opt/system.gbw
  1141. share/votca/xtp-tutorials/LAMMPS/Thiophene/QC_FILES/hole_opt/system.inp
  1142. share/votca/xtp-tutorials/LAMMPS/Thiophene/QC_FILES/hole_opt/system.log
  1143. share/votca/xtp-tutorials/LAMMPS/Thiophene/QC_FILES/hole_opt/system.opt
  1144. share/votca/xtp-tutorials/LAMMPS/Thiophene/QC_FILES/hole_opt/system.prop
  1145. share/votca/xtp-tutorials/LAMMPS/Thiophene/QC_FILES/hole_opt/system.trj
  1146. share/votca/xtp-tutorials/LAMMPS/Thiophene/QC_FILES/hole_opt/system.xyz
  1147. share/votca/xtp-tutorials/LAMMPS/Thiophene/QC_FILES/hole_opt/system_property.txt
  1148. share/votca/xtp-tutorials/LAMMPS/Thiophene/QC_FILES/thiophene_e.xyz
  1149. share/votca/xtp-tutorials/LAMMPS/Thiophene/QC_FILES/thiophene_h.xyz
  1150. share/votca/xtp-tutorials/LAMMPS/Thiophene/QC_FILES/thiophene_n.xyz
  1151. share/votca/xtp-tutorials/LAMMPS/Thiophene/QMMM_LAMMPS.ipynb
  1152. share/votca/xtp-tutorials/LAMMPS/Thiophene/eqm.xml
  1153. share/votca/xtp-tutorials/LAMMPS/Thiophene/iqm.xml
  1154. share/votca/xtp-tutorials/LAMMPS/Thiophene/qmmm.jobs
  1155. share/votca/xtp-tutorials/LAMMPS/Thiophene/qmmm.xml
  1156. share/votca/xtp-tutorials/LAMMPS/Thiophene/qmmm_mm.xml
  1157. share/votca/xtp-tutorials/LAMMPS/Thiophene/system.xml
  1158. share/votca/xtp-tutorials/LICENSE
  1159. share/votca/xtp-tutorials/README.rst
  1160. share/votca/xtp-tutorials/clean_notebooks.sh
  1161. share/votca/xtp-tutorials/pyxtp/files_examples/MP_FILES/Methane_e.mps
  1162. share/votca/xtp-tutorials/pyxtp/files_examples/MP_FILES/Methane_h.mps
  1163. share/votca/xtp-tutorials/pyxtp/files_examples/MP_FILES/Methane_n.mps
  1164. share/votca/xtp-tutorials/pyxtp/files_examples/MP_FILES/Methane_n2s1.mps
  1165. share/votca/xtp-tutorials/pyxtp/files_examples/MP_FILES/Methane_s1.mps
  1166. share/votca/xtp-tutorials/pyxtp/files_examples/dftgwbse.xml
  1167. share/votca/xtp-tutorials/pyxtp/files_examples/mapchecker.xml
  1168. share/votca/xtp-tutorials/pyxtp/files_examples/methane.orb
  1169. share/votca/xtp-tutorials/pyxtp/files_examples/methane.xyz
  1170. share/votca/xtp-tutorials/pyxtp/files_examples/methane_summary.xml
  1171. share/votca/xtp-tutorials/pyxtp/files_examples/state.hdf5
  1172. share/votca/xtp-tutorials/pyxtp/files_examples/system.xml
  1173. share/votca/xtp-tutorials/pyxtp/geometry_optimization.ipynb
  1174. share/votca/xtp-tutorials/pyxtp/scripts/run_energy.py
  1175. share/votca/xtp-tutorials/pyxtp/scripts/run_gradient.py
  1176. share/votca/xtp-tutorials/pyxtp/scripts/run_mapchecker.py
  1177. share/votca/xtp-tutorials/pyxtp/scripts/run_optimization.py
  1178. share/votca/xtp-tutorials/pyxtp/single_point.ipynb
  1179. share/votca/xtp-tutorials/tools/dftgwbse_CH4/DFTGWBSE_ENERGY.ipynb
  1180. share/votca/xtp-tutorials/tools/dftgwbse_CH4/dftgwbse2.xml
  1181. share/votca/xtp-tutorials/tools/dftgwbse_CH4/methane.xyz
  1182. share/votca/xtp-tutorials/tools/pyxtp/PYXTP.ipynb
  1183. share/votca/xtp/basis_sets/3-21G.xml
  1184. share/votca/xtp/basis_sets/6-311++G(2p,2d).xml
  1185. share/votca/xtp/basis_sets/6-311++G.xml
  1186. share/votca/xtp/basis_sets/6-311+G(2d,p).xml
  1187. share/votca/xtp/basis_sets/6-311+G**.xml
  1188. share/votca/xtp/basis_sets/6-311G.xml
  1189. share/votca/xtp/basis_sets/6-31G**.xml
  1190. share/votca/xtp/basis_sets/6-31G.xml
  1191. share/votca/xtp/basis_sets/Weigend_coulomb_fitting.xml
  1192. share/votca/xtp/basis_sets/ahlrichs_coulomb_fitting.xml
  1193. share/votca/xtp/basis_sets/aug-cc-pvdz.xml
  1194. share/votca/xtp/basis_sets/aug-cc-pvqz.xml
  1195. share/votca/xtp/basis_sets/aug-cc-pvtz.xml
  1196. share/votca/xtp/basis_sets/aux-aug-cc-pvdz.xml
  1197. share/votca/xtp/basis_sets/aux-aug-cc-pvqz.xml
  1198. share/votca/xtp/basis_sets/aux-aug-cc-pvtz.xml
  1199. share/votca/xtp/basis_sets/aux-cc-pv5z.xml
  1200. share/votca/xtp/basis_sets/aux-cc-pvdz.xml
  1201. share/votca/xtp/basis_sets/aux-cc-pvqz.xml
  1202. share/votca/xtp/basis_sets/aux-cc-pvtz.xml
  1203. share/votca/xtp/basis_sets/aux-def2-qzvp.xml
  1204. share/votca/xtp/basis_sets/aux-def2-qzvpp.xml
  1205. share/votca/xtp/basis_sets/aux-def2-qzvppd.xml
  1206. share/votca/xtp/basis_sets/aux-def2-sv(p).xml
  1207. share/votca/xtp/basis_sets/aux-def2-svp.xml
  1208. share/votca/xtp/basis_sets/aux-def2-svpd.xml
  1209. share/votca/xtp/basis_sets/aux-def2-tzvp.xml
  1210. share/votca/xtp/basis_sets/aux-def2-tzvpd.xml
  1211. share/votca/xtp/basis_sets/aux-def2-tzvpp.xml
  1212. share/votca/xtp/basis_sets/aux-def2-tzvppd.xml
  1213. share/votca/xtp/basis_sets/aux-ubecppol.xml
  1214. share/votca/xtp/basis_sets/aux-ubecppol_0.2.xml
  1215. share/votca/xtp/basis_sets/cc-pvdz.xml
  1216. share/votca/xtp/basis_sets/cc-pvqz.xml
  1217. share/votca/xtp/basis_sets/cc-pvtz.xml
  1218. share/votca/xtp/basis_sets/def2-qzvp-ecp.xml
  1219. share/votca/xtp/basis_sets/def2-qzvp.xml
  1220. share/votca/xtp/basis_sets/def2-qzvpd.xml
  1221. share/votca/xtp/basis_sets/def2-qzvpp-ecp.xml
  1222. share/votca/xtp/basis_sets/def2-qzvpp.xml
  1223. share/votca/xtp/basis_sets/def2-qzvppd.xml
  1224. share/votca/xtp/basis_sets/def2-sv(p).xml
  1225. share/votca/xtp/basis_sets/def2-svp.xml
  1226. share/votca/xtp/basis_sets/def2-svpd.xml
  1227. share/votca/xtp/basis_sets/def2-tzvp-ecp.xml
  1228. share/votca/xtp/basis_sets/def2-tzvp.xml
  1229. share/votca/xtp/basis_sets/def2-tzvpd.xml
  1230. share/votca/xtp/basis_sets/def2-tzvpp-ecp.xml
  1231. share/votca/xtp/basis_sets/def2-tzvpp.xml
  1232. share/votca/xtp/basis_sets/def2-tzvppd.xml
  1233. share/votca/xtp/basis_sets/optaux-aug-cc-pvdz.xml
  1234. share/votca/xtp/basis_sets/optaux-aug-cc-pvqz.xml
  1235. share/votca/xtp/basis_sets/optaux-aug-cc-pvtz.xml
  1236. share/votca/xtp/basis_sets/ubecp.xml
  1237. share/votca/xtp/basis_sets/ubecppol.xml
  1238. share/votca/xtp/basis_sets/ubecppoldiff.xml
  1239. share/votca/xtp/basis_sets/ubecppoldiff_s.xml
  1240. share/votca/xtp/benchmark/Geometries/Aromatic_hydrocarbons/Anthracene.xyz
  1241. share/votca/xtp/benchmark/Geometries/Aromatic_hydrocarbons/Benzene.xyz
  1242. share/votca/xtp/benchmark/Geometries/Aromatic_hydrocarbons/Decacene.xyz
  1243. share/votca/xtp/benchmark/Geometries/Aromatic_hydrocarbons/Heptacene.xyz
  1244. share/votca/xtp/benchmark/Geometries/Aromatic_hydrocarbons/Hexacene.xyz
  1245. share/votca/xtp/benchmark/Geometries/Aromatic_hydrocarbons/Naphthalene.xyz
  1246. share/votca/xtp/benchmark/Geometries/Aromatic_hydrocarbons/Nonacene.xyz
  1247. share/votca/xtp/benchmark/Geometries/Aromatic_hydrocarbons/Octacene.xyz
  1248. share/votca/xtp/benchmark/Geometries/Aromatic_hydrocarbons/Pentacene.xyz
  1249. share/votca/xtp/benchmark/Geometries/Aromatic_hydrocarbons/Tetracene.xyz
  1250. share/votca/xtp/benchmark/Geometries/Geometries_ThielSet/aldehydes_ketones_and_amides/acetamide.xyz
  1251. share/votca/xtp/benchmark/Geometries/Geometries_ThielSet/aldehydes_ketones_and_amides/acetone.xyz
  1252. share/votca/xtp/benchmark/Geometries/Geometries_ThielSet/aldehydes_ketones_and_amides/benzoquinone.xyz
  1253. share/votca/xtp/benchmark/Geometries/Geometries_ThielSet/aldehydes_ketones_and_amides/formaldehyde.xyz
  1254. share/votca/xtp/benchmark/Geometries/Geometries_ThielSet/aldehydes_ketones_and_amides/formamide.xyz
  1255. share/votca/xtp/benchmark/Geometries/Geometries_ThielSet/aldehydes_ketones_and_amides/propanamide.xyz
  1256. share/votca/xtp/benchmark/Geometries/Geometries_ThielSet/aromatic_hydrocarbons_and_heterocycles/benzene.xyz
  1257. share/votca/xtp/benchmark/Geometries/Geometries_ThielSet/aromatic_hydrocarbons_and_heterocycles/furan.xyz
  1258. share/votca/xtp/benchmark/Geometries/Geometries_ThielSet/aromatic_hydrocarbons_and_heterocycles/imidazole.xyz
  1259. share/votca/xtp/benchmark/Geometries/Geometries_ThielSet/aromatic_hydrocarbons_and_heterocycles/naphthalene.xyz
  1260. share/votca/xtp/benchmark/Geometries/Geometries_ThielSet/aromatic_hydrocarbons_and_heterocycles/pyrazine.xyz
  1261. share/votca/xtp/benchmark/Geometries/Geometries_ThielSet/aromatic_hydrocarbons_and_heterocycles/pyridazine.xyz
  1262. share/votca/xtp/benchmark/Geometries/Geometries_ThielSet/aromatic_hydrocarbons_and_heterocycles/pyridine.xyz
  1263. share/votca/xtp/benchmark/Geometries/Geometries_ThielSet/aromatic_hydrocarbons_and_heterocycles/pyrimidine.xyz
  1264. share/votca/xtp/benchmark/Geometries/Geometries_ThielSet/aromatic_hydrocarbons_and_heterocycles/pyrrole.xyz
  1265. share/votca/xtp/benchmark/Geometries/Geometries_ThielSet/aromatic_hydrocarbons_and_heterocycles/tetrazine.xyz
  1266. share/votca/xtp/benchmark/Geometries/Geometries_ThielSet/aromatic_hydrocarbons_and_heterocycles/triazine.xyz
  1267. share/votca/xtp/benchmark/Geometries/Geometries_ThielSet/nucleobases/adenine.xyz
  1268. share/votca/xtp/benchmark/Geometries/Geometries_ThielSet/nucleobases/cytosine.xyz
  1269. share/votca/xtp/benchmark/Geometries/Geometries_ThielSet/nucleobases/thymine.xyz
  1270. share/votca/xtp/benchmark/Geometries/Geometries_ThielSet/nucleobases/uracil.xyz
  1271. share/votca/xtp/benchmark/Geometries/Geometries_ThielSet/unsaturated_aliphatic_hydrocarbons/butadiene.xyz
  1272. share/votca/xtp/benchmark/Geometries/Geometries_ThielSet/unsaturated_aliphatic_hydrocarbons/cyclopentadiene.xyz
  1273. share/votca/xtp/benchmark/Geometries/Geometries_ThielSet/unsaturated_aliphatic_hydrocarbons/cyclopropene.xyz
  1274. share/votca/xtp/benchmark/Geometries/Geometries_ThielSet/unsaturated_aliphatic_hydrocarbons/ethene.xyz
  1275. share/votca/xtp/benchmark/Geometries/Geometries_ThielSet/unsaturated_aliphatic_hydrocarbons/hexatriene.xyz
  1276. share/votca/xtp/benchmark/Geometries/Geometries_ThielSet/unsaturated_aliphatic_hydrocarbons/norbornadiene.xyz
  1277. share/votca/xtp/benchmark/Geometries/Geometries_ThielSet/unsaturated_aliphatic_hydrocarbons/octatetraene.xyz
  1278. share/votca/xtp/benchmark/xtp_benchmark
  1279. share/votca/xtp/ecps/CRENBL_ECP.xml
  1280. share/votca/xtp/ecps/ECP2SDF.xml
  1281. share/votca/xtp/ecps/SBKJC_ECP.xml
  1282. share/votca/xtp/ecps/corelevels.xml
  1283. share/votca/xtp/ecps/def2-ecp.xml
  1284. share/votca/xtp/ecps/ecp.xml
  1285. share/votca/xtp/xml/apdft.xml
  1286. share/votca/xtp/xml/coupling.xml
  1287. share/votca/xtp/xml/densityanalysis.xml
  1288. share/votca/xtp/xml/dftgwbse.xml
  1289. share/votca/xtp/xml/diabatization.xml
  1290. share/votca/xtp/xml/eanalyze.xml
  1291. share/votca/xtp/xml/einternal.xml
  1292. share/votca/xtp/xml/eqm.xml
  1293. share/votca/xtp/xml/excitoncoupling.xml
  1294. share/votca/xtp/xml/gencube.xml
  1295. share/votca/xtp/xml/gpu_benchmark.xml
  1296. share/votca/xtp/xml/ianalyze.xml
  1297. share/votca/xtp/xml/iexcitoncl.xml
  1298. share/votca/xtp/xml/iqm.xml
  1299. share/votca/xtp/xml/kmclifetime.xml
  1300. share/votca/xtp/xml/kmcmultiple.xml
  1301. share/votca/xtp/xml/log2mps.xml
  1302. share/votca/xtp/xml/mapchecker.xml
  1303. share/votca/xtp/xml/mol2orb.xml
  1304. share/votca/xtp/xml/molpol.xml
  1305. share/votca/xtp/xml/neighborlist.xml
  1306. share/votca/xtp/xml/orb2fchk.xml
  1307. share/votca/xtp/xml/orb2mol.xml
  1308. share/votca/xtp/xml/partialcharges.xml
  1309. share/votca/xtp/xml/qmmm.xml
  1310. share/votca/xtp/xml/spectrum.xml
  1311. share/votca/xtp/xml/subpackages/bsecoupling.xml
  1312. share/votca/xtp/xml/subpackages/dftcoupling.xml
  1313. share/votca/xtp/xml/subpackages/dftpackage.xml
  1314. share/votca/xtp/xml/subpackages/esp2multipole.xml
  1315. share/votca/xtp/xml/subpackages/gwbse.xml
  1316. share/votca/xtp/xml/subpackages/localize.xml
  1317. share/votca/xtp/xml/subpackages/polar.xml
  1318. share/votca/xtp/xml/subpackages/region.xml
  1319. share/votca/xtp/xml/subpackages/statetracker.xml
  1320. share/votca/xtp/xml/vaverage.xml
  1321. @dir share/votca/xtp-tutorials/share/doc
  1322. @owner
  1323. @group
  1324. @mode
Collapse this list.
Dependency lines:
  • votca>0: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:
TIMESTAMP = 1700276734 SHA256 (votca-votca-v2023_GH0.tar.gz) = ac78d2eb5a6694b76878d2ab1ec86bb161765143a447cc23905cdcb2bb6743be SIZE (votca-votca-v2023_GH0.tar.gz) = 38975119

Packages (timestamps in pop-ups are UTC):
votca
ABIaarch64amd64armv6armv7i386powerpcpowerpc64powerpc64le
FreeBSD:13:latest-2023_1------
FreeBSD:13:quarterly-2023------
FreeBSD:14:latest--------
FreeBSD:14:quarterly--------
FreeBSD:15:latest--n/a-n/a---
FreeBSD:15:quarterly--n/a-n/a---
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. py39-ase>0 : science/py-ase@py39
  4. py39-h5py>0 : science/py-h5py@py39
  5. py39-lxml>0 : devel/py-lxml@py39
  6. py39-xmltodict>0 : devel/py-xmltodict@py39
  7. rdkit>0 : science/rdkit
  8. cmake : devel/cmake-core
  9. ninja : devel/ninja
  10. eigen3.pc : math/eigen3
  11. pkgconf>=1.3.0_1 : devel/pkgconf
  12. perl5>=5.36<5.37 : lang/perl5.36
Test dependencies:
  1. py39-pytest>0 : devel/py-pytest@py39
Runtime dependencies:
  1. bash : shells/bash
  2. py39-numpy>=1.16,1<1.26,1 : math/py-numpy@py39
  3. py39-ase>0 : science/py-ase@py39
  4. py39-h5py>0 : science/py-h5py@py39
  5. py39-lxml>0 : devel/py-lxml@py39
  6. py39-xmltodict>0 : devel/py-xmltodict@py39
  7. rdkit>0 : science/rdkit
  8. python3.9 : lang/python39
  9. perl5>=5.36<5.37 : lang/perl5.36
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:
===> The following configuration options are available for votca-2023_1: APPS=on: Build applications ===> Use 'make config' to modify these settings
Options name:
science_votca
USES:
cmake compiler:c++14-lang eigen:3 perl5 pkgconfig python:run shebangfix
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/v2023?dummy=/
Collapse this list.

There are no commits on branch 2022Q2 for this port