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Port details
psi4 Open-source suite of ab initio quantum chemistry programs
1.9.1_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 1.9.1_2Version of this port present on the latest quarterly branch.
Maintainer: yuri@FreeBSD.org search for ports maintained by this maintainer
Port Added: 2022-11-26 11:18:14
Last Update: 2024-06-29 05:02:34
Commit Hash: ad593a9
License: LGPL3
WWW:
https://psicode.org/
Description:
Psi4 is an open-source suite of ab initio quantum chemistry programs designed for efficient, high-accuracy simulations of a variety of molecular properties. We can routinely perform computations with more than 2500 basis functions running serially or on multi-core machines. With computationally demanding portions written in C++, Pybind11 exports many of the C++ classes into Python, and a flexible Python driver, Psi4 strives to be friendly to both users and developers.
Homepage    cgit ¦ Codeberg ¦ GitHub ¦ GitLab ¦ SVNWeb - no subversion history for this port

Manual pages:
FreshPorts has no man page information for this port.
pkg-plist: as obtained via: make generate-plist
Expand this list (6038 items)
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  1. /usr/local/share/licenses/psi4-1.9.1_2/catalog.mk
  2. /usr/local/share/licenses/psi4-1.9.1_2/LICENSE
  3. /usr/local/share/licenses/psi4-1.9.1_2/LGPL3
  4. bin/psi4
  5. include/psi4/lib3index/3index.h
  6. include/psi4/lib3index/cholesky.h
  7. include/psi4/lib3index/denominator.h
  8. include/psi4/lib3index/dfhelper.h
  9. include/psi4/lib3index/dftensor.h
  10. include/psi4/libciomr/libciomr.h
  11. include/psi4/libcubeprop/csg.h
  12. include/psi4/libcubeprop/cubeprop.h
  13. include/psi4/libdiis/diismanager.h
  14. include/psi4/libdisp/dispersion.h
  15. include/psi4/libdisp/dispersion_defines.h
  16. include/psi4/libdpd/dpd.h
  17. include/psi4/libdpd/dpdmospace.h
  18. include/psi4/libfilesystem/path.h
  19. include/psi4/libfock/PK_workers.h
  20. include/psi4/libfock/PKmanagers.h
  21. include/psi4/libfock/SplitJK.h
  22. include/psi4/libfock/apps.h
  23. include/psi4/libfock/cubature.h
  24. include/psi4/libfock/dft_integrators.h
  25. include/psi4/libfock/gridblocker.h
  26. include/psi4/libfock/hamiltonian.h
  27. include/psi4/libfock/jk.h
  28. include/psi4/libfock/points.h
  29. include/psi4/libfock/sap.h
  30. include/psi4/libfock/solver.h
  31. include/psi4/libfock/soscf.h
  32. include/psi4/libfock/v.h
  33. include/psi4/libfunctional/LibXCfunctional.h
  34. include/psi4/libfunctional/functional.h
  35. include/psi4/libfunctional/superfunctional.h
  36. include/psi4/libiwl/config.h
  37. include/psi4/libiwl/iwl.h
  38. include/psi4/libiwl/iwl.hpp
  39. include/psi4/libmints/3coverlap.h
  40. include/psi4/libmints/angularmomentum.h
  41. include/psi4/libmints/basisset.h
  42. include/psi4/libmints/benchmark.h
  43. include/psi4/libmints/cartesianiter.h
  44. include/psi4/libmints/cdsalclist.h
  45. include/psi4/libmints/coordentry.h
  46. include/psi4/libmints/corrtab.h
  47. include/psi4/libmints/dcd.h
  48. include/psi4/libmints/deriv.h
  49. include/psi4/libmints/dimension.h
  50. include/psi4/libmints/dipole.h
  51. include/psi4/libmints/ecpint.h
  52. include/psi4/libmints/electricfield.h
  53. include/psi4/libmints/electrostatic.h
  54. include/psi4/libmints/element_to_Z.h
  55. include/psi4/libmints/erd_eri.h
  56. include/psi4/libmints/eri.h
  57. include/psi4/libmints/extern.h
  58. include/psi4/libmints/factory.h
  59. include/psi4/libmints/fjt.h
  60. include/psi4/libmints/gridblock.h
  61. include/psi4/libmints/gshell.h
  62. include/psi4/libmints/integral.h
  63. include/psi4/libmints/integralparameters.h
  64. include/psi4/libmints/kinetic.h
  65. include/psi4/libmints/local.h
  66. include/psi4/libmints/matrix.h
  67. include/psi4/libmints/mcmurchiedavidson.h
  68. include/psi4/libmints/mintshelper.h
  69. include/psi4/libmints/molecule.h
  70. include/psi4/libmints/multipolepotential.h
  71. include/psi4/libmints/multipoles.h
  72. include/psi4/libmints/multipolesymmetry.h
  73. include/psi4/libmints/nabla.h
  74. include/psi4/libmints/numinthelper.h
  75. include/psi4/libmints/oeprop.h
  76. include/psi4/libmints/onebody.h
  77. include/psi4/libmints/orbitalspace.h
  78. include/psi4/libmints/orthog.h
  79. include/psi4/libmints/overlap.h
  80. include/psi4/libmints/petitelist.h
  81. include/psi4/libmints/pointgrp.h
  82. include/psi4/libmints/potential.h
  83. include/psi4/libmints/potentialint.h
  84. include/psi4/libmints/psimath.h
  85. include/psi4/libmints/quadrupole.h
  86. include/psi4/libmints/rel_potential.h
  87. include/psi4/libmints/shellpair.h
  88. include/psi4/libmints/shellrotation.h
  89. include/psi4/libmints/sieve.h
  90. include/psi4/libmints/siminteri.h
  91. include/psi4/libmints/sobasis.h
  92. include/psi4/libmints/sointegral_onebody.h
  93. include/psi4/libmints/sointegral_twobody.h
  94. include/psi4/libmints/tracelessquadrupole.h
  95. include/psi4/libmints/twobody.h
  96. include/psi4/libmints/typedefs.h
  97. include/psi4/libmints/vector.h
  98. include/psi4/libmints/vector3.h
  99. include/psi4/libmints/vector3.i
  100. include/psi4/libmints/wavefunction.h
  101. include/psi4/libmints/writer.h
  102. include/psi4/libmints/writer_file_prefix.h
  103. include/psi4/libmints/x2cint.h
  104. include/psi4/libmoinfo/libmoinfo.h
  105. include/psi4/libmoinfo/model_space.h
  106. include/psi4/libmoinfo/moinfo.h
  107. include/psi4/libmoinfo/moinfo_base.h
  108. include/psi4/libmoinfo/moinfo_scf.h
  109. include/psi4/libmoinfo/slater_determinant.h
  110. include/psi4/liboptions/liboptions.h
  111. include/psi4/libplugin/plugin.h
  112. include/psi4/libpsi4util/PsiOutStream.h
  113. include/psi4/libpsi4util/class_macros.h
  114. include/psi4/libpsi4util/exception.h
  115. include/psi4/libpsi4util/libpsi4util.h
  116. include/psi4/libpsi4util/memory_manager.h
  117. include/psi4/libpsi4util/process.h
  118. include/psi4/libpsio/aiohandler.h
  119. include/psi4/libpsio/config.h
  120. include/psi4/libpsio/psio.h
  121. include/psi4/libpsio/psio.hpp
  122. include/psi4/libqt/blas_intfc23_mangle.h
  123. include/psi4/libqt/blas_intfc_mangle.h
  124. include/psi4/libqt/lapack_intfc.h
  125. include/psi4/libqt/lapack_intfc_mangle.h
  126. include/psi4/libqt/qt.h
  127. include/psi4/libqt/slaterdset.h
  128. include/psi4/libsapt_solver/fdds_disp.h
  129. include/psi4/libsapt_solver/sapt.h
  130. include/psi4/libsapt_solver/sapt0.h
  131. include/psi4/libsapt_solver/sapt2.h
  132. include/psi4/libsapt_solver/sapt2p.h
  133. include/psi4/libsapt_solver/sapt2p3.h
  134. include/psi4/libsapt_solver/usapt0.h
  135. include/psi4/libscf_solver/cuhf.h
  136. include/psi4/libscf_solver/hf.h
  137. include/psi4/libscf_solver/pairs.h
  138. include/psi4/libscf_solver/rhf.h
  139. include/psi4/libscf_solver/rohf.h
  140. include/psi4/libscf_solver/sad.h
  141. include/psi4/libscf_solver/uhf.h
  142. include/psi4/libtrans/fcidump_helper.h
  143. include/psi4/libtrans/integraltransform.h
  144. include/psi4/libtrans/integraltransform_functors.h
  145. include/psi4/libtrans/mospace.h
  146. include/psi4/masses.h
  147. include/psi4/physconst.h
  148. include/psi4/pragma.h
  149. include/psi4/psi4-dec.h
  150. include/psi4/psifiles.h
  151. include/psi4/pybind11.h
  152. include/psi4/times.h
  153. lib/python3.11/site-packages/psi4/__init__.py
  154. lib/python3.11/site-packages/psi4/core.cpython-311.so
  155. lib/python3.11/site-packages/psi4/driver/__init__.py
  156. lib/python3.11/site-packages/psi4/driver/aliases.py
  157. lib/python3.11/site-packages/psi4/driver/constants.py
  158. lib/python3.11/site-packages/psi4/driver/diatomic.py
  159. lib/python3.11/site-packages/psi4/driver/driver.py
  160. lib/python3.11/site-packages/psi4/driver/driver_cbs.py
  161. lib/python3.11/site-packages/psi4/driver/driver_cbs_helper.py
  162. lib/python3.11/site-packages/psi4/driver/driver_findif.py
  163. lib/python3.11/site-packages/psi4/driver/driver_nbody.py
  164. lib/python3.11/site-packages/psi4/driver/driver_nbody_multilevel.py
  165. lib/python3.11/site-packages/psi4/driver/driver_util.py
  166. lib/python3.11/site-packages/psi4/driver/endorsed_plugins.py
  167. lib/python3.11/site-packages/psi4/driver/frac.py
  168. lib/python3.11/site-packages/psi4/driver/gaussian_n.py
  169. lib/python3.11/site-packages/psi4/driver/inputparser.py
  170. lib/python3.11/site-packages/psi4/driver/ipi_broker.py
  171. lib/python3.11/site-packages/psi4/driver/mdi_engine.py
  172. lib/python3.11/site-packages/psi4/driver/molutil.py
  173. lib/python3.11/site-packages/psi4/driver/p4util/__init__.py
  174. lib/python3.11/site-packages/psi4/driver/p4util/exceptions.py
  175. lib/python3.11/site-packages/psi4/driver/p4util/fchk.py
  176. lib/python3.11/site-packages/psi4/driver/p4util/fcidump.py
  177. lib/python3.11/site-packages/psi4/driver/p4util/inpsight.py
  178. lib/python3.11/site-packages/psi4/driver/p4util/numpy_helper.py
  179. lib/python3.11/site-packages/psi4/driver/p4util/optproc.py
  180. lib/python3.11/site-packages/psi4/driver/p4util/p4regex.py
  181. lib/python3.11/site-packages/psi4/driver/p4util/procutil.py
  182. lib/python3.11/site-packages/psi4/driver/p4util/prop_util.py
  183. lib/python3.11/site-packages/psi4/driver/p4util/python_helpers.py
  184. lib/python3.11/site-packages/psi4/driver/p4util/solvers.py
  185. lib/python3.11/site-packages/psi4/driver/p4util/spectrum.py
  186. lib/python3.11/site-packages/psi4/driver/p4util/testing.py
  187. lib/python3.11/site-packages/psi4/driver/p4util/text.py
  188. lib/python3.11/site-packages/psi4/driver/p4util/util.py
  189. lib/python3.11/site-packages/psi4/driver/p4util/writer.py
  190. lib/python3.11/site-packages/psi4/driver/pluginutil.py
  191. lib/python3.11/site-packages/psi4/driver/procrouting/__init__.py
  192. lib/python3.11/site-packages/psi4/driver/procrouting/dft/__init__.py
  193. lib/python3.11/site-packages/psi4/driver/procrouting/dft/dft_builder.py
  194. lib/python3.11/site-packages/psi4/driver/procrouting/dft/dh_functionals.py
  195. lib/python3.11/site-packages/psi4/driver/procrouting/dft/gga_functionals.py
  196. lib/python3.11/site-packages/psi4/driver/procrouting/dft/hyb_functionals.py
  197. lib/python3.11/site-packages/psi4/driver/procrouting/dft/lda_functionals.py
  198. lib/python3.11/site-packages/psi4/driver/procrouting/dft/libxc_functionals.py
  199. lib/python3.11/site-packages/psi4/driver/procrouting/dft/mgga_functionals.py
  200. lib/python3.11/site-packages/psi4/driver/procrouting/dft/superfunctionals.py
  201. lib/python3.11/site-packages/psi4/driver/procrouting/diis.py
  202. lib/python3.11/site-packages/psi4/driver/procrouting/empirical_dispersion.py
  203. lib/python3.11/site-packages/psi4/driver/procrouting/findif_response_utils/__init__.py
  204. lib/python3.11/site-packages/psi4/driver/procrouting/findif_response_utils/data_collection_helper.py
  205. lib/python3.11/site-packages/psi4/driver/procrouting/findif_response_utils/db_helper.py
  206. lib/python3.11/site-packages/psi4/driver/procrouting/interface_cfour.py
  207. lib/python3.11/site-packages/psi4/driver/procrouting/libcubeprop/__init__.py
  208. lib/python3.11/site-packages/psi4/driver/procrouting/libcubeprop/cubeprop.py
  209. lib/python3.11/site-packages/psi4/driver/procrouting/mcscf/__init__.py
  210. lib/python3.11/site-packages/psi4/driver/procrouting/mcscf/augmented_hessian.py
  211. lib/python3.11/site-packages/psi4/driver/procrouting/mcscf/mcscf_solver.py
  212. lib/python3.11/site-packages/psi4/driver/procrouting/proc.py
  213. lib/python3.11/site-packages/psi4/driver/procrouting/proc_data.py
  214. lib/python3.11/site-packages/psi4/driver/procrouting/proc_table.py
  215. lib/python3.11/site-packages/psi4/driver/procrouting/proc_util.py
  216. lib/python3.11/site-packages/psi4/driver/procrouting/response/__init__.py
  217. lib/python3.11/site-packages/psi4/driver/procrouting/response/scf_products.py
  218. lib/python3.11/site-packages/psi4/driver/procrouting/response/scf_response.py
  219. lib/python3.11/site-packages/psi4/driver/procrouting/roa.py
  220. lib/python3.11/site-packages/psi4/driver/procrouting/sapt/__init__.py
  221. lib/python3.11/site-packages/psi4/driver/procrouting/sapt/fisapt_proc.py
  222. lib/python3.11/site-packages/psi4/driver/procrouting/sapt/sapt_jk_terms.py
  223. lib/python3.11/site-packages/psi4/driver/procrouting/sapt/sapt_mp2_terms.py
  224. lib/python3.11/site-packages/psi4/driver/procrouting/sapt/sapt_proc.py
  225. lib/python3.11/site-packages/psi4/driver/procrouting/sapt/sapt_sf_terms.py
  226. lib/python3.11/site-packages/psi4/driver/procrouting/sapt/sapt_util.py
  227. lib/python3.11/site-packages/psi4/driver/procrouting/scf_proc/__init__.py
  228. lib/python3.11/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py
  229. lib/python3.11/site-packages/psi4/driver/procrouting/scf_proc/subclass_methods.py
  230. lib/python3.11/site-packages/psi4/driver/procrouting/solvent/__init__.py
  231. lib/python3.11/site-packages/psi4/driver/procrouting/solvent/ddx.py
  232. lib/python3.11/site-packages/psi4/driver/procrouting/solvent/efp.py
  233. lib/python3.11/site-packages/psi4/driver/procrouting/solvent/pol_embed.py
  234. lib/python3.11/site-packages/psi4/driver/procrouting/wrappers_cfour.py
  235. lib/python3.11/site-packages/psi4/driver/psifiles.py
  236. lib/python3.11/site-packages/psi4/driver/qcdb/__init__.py
  237. lib/python3.11/site-packages/psi4/driver/qcdb/align.py
  238. lib/python3.11/site-packages/psi4/driver/qcdb/basislist.py
  239. lib/python3.11/site-packages/psi4/driver/qcdb/basislistdunning.py
  240. lib/python3.11/site-packages/psi4/driver/qcdb/basislistother.py
  241. lib/python3.11/site-packages/psi4/driver/qcdb/bfs.py
  242. lib/python3.11/site-packages/psi4/driver/qcdb/cfour.py
  243. lib/python3.11/site-packages/psi4/driver/qcdb/constants.py
  244. lib/python3.11/site-packages/psi4/driver/qcdb/dbproc.py
  245. lib/python3.11/site-packages/psi4/driver/qcdb/dbwrap.py
  246. lib/python3.11/site-packages/psi4/driver/qcdb/exceptions.py
  247. lib/python3.11/site-packages/psi4/driver/qcdb/gradparse.py
  248. lib/python3.11/site-packages/psi4/driver/qcdb/hessparse.py
  249. lib/python3.11/site-packages/psi4/driver/qcdb/jajo.py
  250. lib/python3.11/site-packages/psi4/driver/qcdb/libmintsbasisset.py
  251. lib/python3.11/site-packages/psi4/driver/qcdb/libmintsbasissetparser.py
  252. lib/python3.11/site-packages/psi4/driver/qcdb/libmintscoordentry.py
  253. lib/python3.11/site-packages/psi4/driver/qcdb/libmintsgshell.py
  254. lib/python3.11/site-packages/psi4/driver/qcdb/libmintsmolecule.py
  255. lib/python3.11/site-packages/psi4/driver/qcdb/libmintspointgrp.py
  256. lib/python3.11/site-packages/psi4/driver/qcdb/modelchems.py
  257. lib/python3.11/site-packages/psi4/driver/qcdb/molecule.py
  258. lib/python3.11/site-packages/psi4/driver/qcdb/molpro.py
  259. lib/python3.11/site-packages/psi4/driver/qcdb/molpro2.py
  260. lib/python3.11/site-packages/psi4/driver/qcdb/molpro_basissets.py
  261. lib/python3.11/site-packages/psi4/driver/qcdb/mpl.py
  262. lib/python3.11/site-packages/psi4/driver/qcdb/options.py
  263. lib/python3.11/site-packages/psi4/driver/qcdb/orca.py
  264. lib/python3.11/site-packages/psi4/driver/qcdb/orient.py
  265. lib/python3.11/site-packages/psi4/driver/qcdb/parker.py
  266. lib/python3.11/site-packages/psi4/driver/qcdb/pdict.py
  267. lib/python3.11/site-packages/psi4/driver/qcdb/psiutil.py
  268. lib/python3.11/site-packages/psi4/driver/qcdb/psivardefs.py
  269. lib/python3.11/site-packages/psi4/driver/qcdb/psivarrosetta.py
  270. lib/python3.11/site-packages/psi4/driver/qcdb/qcformat.py
  271. lib/python3.11/site-packages/psi4/driver/qcdb/qchem.py
  272. lib/python3.11/site-packages/psi4/driver/qcdb/qcprog_psi4.py
  273. lib/python3.11/site-packages/psi4/driver/qcdb/subsetgenerator.py
  274. lib/python3.11/site-packages/psi4/driver/qcdb/testing.py
  275. lib/python3.11/site-packages/psi4/driver/qcdb/tests/bfs1/input.py
  276. lib/python3.11/site-packages/psi4/driver/qcdb/tests/litdb1/mard_data.py
  277. lib/python3.11/site-packages/psi4/driver/qcdb/textables.py
  278. lib/python3.11/site-packages/psi4/driver/qcdb/util/__init__.py
  279. lib/python3.11/site-packages/psi4/driver/qcdb/util/mpl.py
  280. lib/python3.11/site-packages/psi4/driver/qcdb/util/regex.py
  281. lib/python3.11/site-packages/psi4/driver/qcdb/vecutil.py
  282. lib/python3.11/site-packages/psi4/driver/qcdb/vib.py
  283. lib/python3.11/site-packages/psi4/driver/qmmm.py
  284. lib/python3.11/site-packages/psi4/driver/schema_wrapper.py
  285. lib/python3.11/site-packages/psi4/driver/task_base.py
  286. lib/python3.11/site-packages/psi4/driver/task_planner.py
  287. lib/python3.11/site-packages/psi4/driver/util/__init__.py
  288. lib/python3.11/site-packages/psi4/driver/util/tty/__init__.py
  289. lib/python3.11/site-packages/psi4/driver/util/tty/color.py
  290. lib/python3.11/site-packages/psi4/driver/wrapper_autofrag.py
  291. lib/python3.11/site-packages/psi4/driver/wrapper_database.py
  292. lib/python3.11/site-packages/psi4/extras.py
  293. lib/python3.11/site-packages/psi4/header.py
  294. lib/python3.11/site-packages/psi4/metadata.py
  295. lib/python3.11/site-packages/psi4/pytest.ini
  296. lib/python3.11/site-packages/psi4/tests/addons.py
  297. lib/python3.11/site-packages/psi4/tests/aediis-1/input.dat
  298. lib/python3.11/site-packages/psi4/tests/aediis-1/test_input.py
  299. lib/python3.11/site-packages/psi4/tests/aediis-2/input.dat
  300. lib/python3.11/site-packages/psi4/tests/aediis-2/test_input.py
  301. lib/python3.11/site-packages/psi4/tests/ao-casscf-sp/input.dat
  302. lib/python3.11/site-packages/psi4/tests/ao-casscf-sp/test_input.py
  303. lib/python3.11/site-packages/psi4/tests/ao-dfcasscf-sp/input.dat
  304. lib/python3.11/site-packages/psi4/tests/ao-dfcasscf-sp/test_input.py
  305. lib/python3.11/site-packages/psi4/tests/basis-ecp/input.dat
  306. lib/python3.11/site-packages/psi4/tests/basis-ecp/test_input.py
  307. lib/python3.11/site-packages/psi4/tests/brianqc/frequency-hf-uhf/input.dat
  308. lib/python3.11/site-packages/psi4/tests/brianqc/frequency-hf/input.dat
  309. lib/python3.11/site-packages/psi4/tests/brianqc/geometry-optimization-dft-lrc/input.dat
  310. lib/python3.11/site-packages/psi4/tests/brianqc/geometry-optimization-dft/input.dat
  311. lib/python3.11/site-packages/psi4/tests/brianqc/geometry-optimization-hf-rohf/input.dat
  312. lib/python3.11/site-packages/psi4/tests/brianqc/geometry-optimization-hf-uhf/input.dat
  313. lib/python3.11/site-packages/psi4/tests/brianqc/geometry-optimization-hf/input.dat
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  1887. share/psi4/basis/cc-pv_5pd_z.gbs
  1888. share/psi4/basis/cc-pv_6pd_z-ri.gbs
  1889. share/psi4/basis/cc-pv_6pd_z.gbs
  1890. share/psi4/basis/cc-pv_dpd_z-jkfit.gbs
  1891. share/psi4/basis/cc-pv_dpd_z-ri.gbs
  1892. share/psi4/basis/cc-pv_dpd_z.gbs
  1893. share/psi4/basis/cc-pv_qpd_z-jkfit.gbs
  1894. share/psi4/basis/cc-pv_qpd_z-ri.gbs
  1895. share/psi4/basis/cc-pv_qpd_z.gbs
  1896. share/psi4/basis/cc-pv_tpd_z-jkfit.gbs
  1897. share/psi4/basis/cc-pv_tpd_z-ri.gbs
  1898. share/psi4/basis/cc-pv_tpd_z.gbs
  1899. share/psi4/basis/cc-pvdz-canonical.gbs
  1900. share/psi4/basis/cc-pvdz-dk.gbs
  1901. share/psi4/basis/cc-pvdz-f12-optri.gbs
  1902. share/psi4/basis/cc-pvdz-f12.gbs
  1903. share/psi4/basis/cc-pvdz-jkfit.gbs
  1904. share/psi4/basis/cc-pvdz-ri.gbs
  1905. share/psi4/basis/cc-pvdz.gbs
  1906. share/psi4/basis/cc-pvqz-dk.gbs
  1907. share/psi4/basis/cc-pvqz-dual.gbs
  1908. share/psi4/basis/cc-pvqz-f12-optri.gbs
  1909. share/psi4/basis/cc-pvqz-f12.gbs
  1910. share/psi4/basis/cc-pvqz-jkfit.gbs
  1911. share/psi4/basis/cc-pvqz-ri.gbs
  1912. share/psi4/basis/cc-pvqz.gbs
  1913. share/psi4/basis/cc-pvtz-dk.gbs
  1914. share/psi4/basis/cc-pvtz-dual.gbs
  1915. share/psi4/basis/cc-pvtz-f12-optri.gbs
  1916. share/psi4/basis/cc-pvtz-f12.gbs
  1917. share/psi4/basis/cc-pvtz-jkfit.gbs
  1918. share/psi4/basis/cc-pvtz-minao.gbs
  1919. share/psi4/basis/cc-pvtz-ri.gbs
  1920. share/psi4/basis/cc-pvtz.gbs
  1921. share/psi4/basis/cc-pwcv5z-dk.gbs
  1922. share/psi4/basis/cc-pwcv5z-ri.gbs
  1923. share/psi4/basis/cc-pwcv5z.gbs
  1924. share/psi4/basis/cc-pwcv_5pd_z-ri.gbs
  1925. share/psi4/basis/cc-pwcv_5pd_z.gbs
  1926. share/psi4/basis/cc-pwcv_dpd_z-ri.gbs
  1927. share/psi4/basis/cc-pwcv_dpd_z.gbs
  1928. share/psi4/basis/cc-pwcv_qpd_z-ri.gbs
  1929. share/psi4/basis/cc-pwcv_qpd_z.gbs
  1930. share/psi4/basis/cc-pwcv_tpd_z-ri.gbs
  1931. share/psi4/basis/cc-pwcv_tpd_z.gbs
  1932. share/psi4/basis/cc-pwcvdz-ri.gbs
  1933. share/psi4/basis/cc-pwcvdz.gbs
  1934. share/psi4/basis/cc-pwcvqz-dk.gbs
  1935. share/psi4/basis/cc-pwcvqz-ri.gbs
  1936. share/psi4/basis/cc-pwcvqz.gbs
  1937. share/psi4/basis/cc-pwcvtz-dk.gbs
  1938. share/psi4/basis/cc-pwcvtz-ri.gbs
  1939. share/psi4/basis/cc-pwcvtz.gbs
  1940. share/psi4/basis/cfour-qz2p.gbs
  1941. share/psi4/basis/d-aug-cc-pcv5z.gbs
  1942. share/psi4/basis/d-aug-cc-pcv6z.gbs
  1943. share/psi4/basis/d-aug-cc-pcvdz.gbs
  1944. share/psi4/basis/d-aug-cc-pcvqz.gbs
  1945. share/psi4/basis/d-aug-cc-pcvtz.gbs
  1946. share/psi4/basis/d-aug-cc-pv5z.gbs
  1947. share/psi4/basis/d-aug-cc-pv6z.gbs
  1948. share/psi4/basis/d-aug-cc-pvdz.gbs
  1949. share/psi4/basis/d-aug-cc-pvqz.gbs
  1950. share/psi4/basis/d-aug-cc-pvtz.gbs
  1951. share/psi4/basis/d-aug-cc-pwcv5z.gbs
  1952. share/psi4/basis/d-aug-cc-pwcvdz.gbs
  1953. share/psi4/basis/d-aug-cc-pwcvqz.gbs
  1954. share/psi4/basis/d-aug-cc-pwcvtz.gbs
  1955. share/psi4/basis/def2-msvp.gbs
  1956. share/psi4/basis/def2-mtzvp.gbs
  1957. share/psi4/basis/def2-mtzvpp.gbs
  1958. share/psi4/basis/def2-qzvp-ri.gbs
  1959. share/psi4/basis/def2-qzvp.gbs
  1960. share/psi4/basis/def2-qzvpd.gbs
  1961. share/psi4/basis/def2-qzvpp-ri.gbs
  1962. share/psi4/basis/def2-qzvpp.gbs
  1963. share/psi4/basis/def2-qzvppd-ri.gbs
  1964. share/psi4/basis/def2-qzvppd.gbs
  1965. share/psi4/basis/def2-sv_p_-jfit.gbs
  1966. share/psi4/basis/def2-sv_p_-jkfit.gbs
  1967. share/psi4/basis/def2-sv_p_-ri.gbs
  1968. share/psi4/basis/def2-sv_p_.gbs
  1969. share/psi4/basis/def2-svp-ri.gbs
  1970. share/psi4/basis/def2-svp.gbs
  1971. share/psi4/basis/def2-svpd-ri.gbs
  1972. share/psi4/basis/def2-svpd.gbs
  1973. share/psi4/basis/def2-tzvp-ri.gbs
  1974. share/psi4/basis/def2-tzvp.gbs
  1975. share/psi4/basis/def2-tzvpd-ri.gbs
  1976. share/psi4/basis/def2-tzvpd.gbs
  1977. share/psi4/basis/def2-tzvpp-ri.gbs
  1978. share/psi4/basis/def2-tzvpp.gbs
  1979. share/psi4/basis/def2-tzvppd-ri.gbs
  1980. share/psi4/basis/def2-tzvppd.gbs
  1981. share/psi4/basis/def2-universal-jfit.gbs
  1982. share/psi4/basis/def2-universal-jkfit.gbs
  1983. share/psi4/basis/dgauss-dzvp-autoabs.gbs
  1984. share/psi4/basis/dgauss-dzvp-autoaux.gbs
  1985. share/psi4/basis/dgauss-dzvp-mix.gbs
  1986. share/psi4/basis/dz.gbs
  1987. share/psi4/basis/dzp.gbs
  1988. share/psi4/basis/dzvp.gbs
  1989. share/psi4/basis/feb-cc-pcv6z.gbs
  1990. share/psi4/basis/feb-cc-pcv_6pd_z.gbs
  1991. share/psi4/basis/feb-cc-pv6z-ri.gbs
  1992. share/psi4/basis/feb-cc-pv6z.gbs
  1993. share/psi4/basis/feb-cc-pv_6pd_z-ri.gbs
  1994. share/psi4/basis/feb-cc-pv_6pd_z.gbs
  1995. share/psi4/basis/generally_contracted/aug-pc-0.gbs
  1996. share/psi4/basis/generally_contracted/aug-pc-1.gbs
  1997. share/psi4/basis/generally_contracted/aug-pc-2.gbs
  1998. share/psi4/basis/generally_contracted/aug-pc-3.gbs
  1999. share/psi4/basis/generally_contracted/aug-pc-4.gbs
  2000. share/psi4/basis/generally_contracted/pc-0.gbs
  2001. share/psi4/basis/generally_contracted/pc-1.gbs
  2002. share/psi4/basis/generally_contracted/pc-2.gbs
  2003. share/psi4/basis/generally_contracted/pc-3.gbs
  2004. share/psi4/basis/generally_contracted/pc-4.gbs
  2005. share/psi4/basis/heavy-aug-cc-pcv5z-dk.gbs
  2006. share/psi4/basis/heavy-aug-cc-pcv5z.gbs
  2007. share/psi4/basis/heavy-aug-cc-pcv6z.gbs
  2008. share/psi4/basis/heavy-aug-cc-pcv_5pd_z.gbs
  2009. share/psi4/basis/heavy-aug-cc-pcv_6pd_z.gbs
  2010. share/psi4/basis/heavy-aug-cc-pcv_dpd_z.gbs
  2011. share/psi4/basis/heavy-aug-cc-pcv_qpd_z.gbs
  2012. share/psi4/basis/heavy-aug-cc-pcv_tpd_z.gbs
  2013. share/psi4/basis/heavy-aug-cc-pcvdz-dk.gbs
  2014. share/psi4/basis/heavy-aug-cc-pcvdz.gbs
  2015. share/psi4/basis/heavy-aug-cc-pcvqz-dk.gbs
  2016. share/psi4/basis/heavy-aug-cc-pcvqz.gbs
  2017. share/psi4/basis/heavy-aug-cc-pcvtz-dk.gbs
  2018. share/psi4/basis/heavy-aug-cc-pcvtz.gbs
  2019. share/psi4/basis/heavy-aug-cc-pv5z-dk.gbs
  2020. share/psi4/basis/heavy-aug-cc-pv5z-jkfit.gbs
  2021. share/psi4/basis/heavy-aug-cc-pv5z-ri.gbs
  2022. share/psi4/basis/heavy-aug-cc-pv5z.gbs
  2023. share/psi4/basis/heavy-aug-cc-pv6z-ri.gbs
  2024. share/psi4/basis/heavy-aug-cc-pv6z.gbs
  2025. share/psi4/basis/heavy-aug-cc-pv_5pd_z-jkfit.gbs
  2026. share/psi4/basis/heavy-aug-cc-pv_5pd_z-ri.gbs
  2027. share/psi4/basis/heavy-aug-cc-pv_5pd_z.gbs
  2028. share/psi4/basis/heavy-aug-cc-pv_6pd_z-ri.gbs
  2029. share/psi4/basis/heavy-aug-cc-pv_6pd_z.gbs
  2030. share/psi4/basis/heavy-aug-cc-pv_dpd_z-jkfit.gbs
  2031. share/psi4/basis/heavy-aug-cc-pv_dpd_z-ri.gbs
  2032. share/psi4/basis/heavy-aug-cc-pv_dpd_z.gbs
  2033. share/psi4/basis/heavy-aug-cc-pv_qpd_z-jkfit.gbs
  2034. share/psi4/basis/heavy-aug-cc-pv_qpd_z-ri.gbs
  2035. share/psi4/basis/heavy-aug-cc-pv_qpd_z.gbs
  2036. share/psi4/basis/heavy-aug-cc-pv_tpd_z-jkfit.gbs
  2037. share/psi4/basis/heavy-aug-cc-pv_tpd_z-ri.gbs
  2038. share/psi4/basis/heavy-aug-cc-pv_tpd_z.gbs
  2039. share/psi4/basis/heavy-aug-cc-pvdz-dk.gbs
  2040. share/psi4/basis/heavy-aug-cc-pvdz-jkfit.gbs
  2041. share/psi4/basis/heavy-aug-cc-pvdz-ri.gbs
  2042. share/psi4/basis/heavy-aug-cc-pvdz.gbs
  2043. share/psi4/basis/heavy-aug-cc-pvqz-dk.gbs
  2044. share/psi4/basis/heavy-aug-cc-pvqz-dual.gbs
  2045. share/psi4/basis/heavy-aug-cc-pvqz-jkfit.gbs
  2046. share/psi4/basis/heavy-aug-cc-pvqz-ri.gbs
  2047. share/psi4/basis/heavy-aug-cc-pvqz.gbs
  2048. share/psi4/basis/heavy-aug-cc-pvtz-dk.gbs
  2049. share/psi4/basis/heavy-aug-cc-pvtz-dual.gbs
  2050. share/psi4/basis/heavy-aug-cc-pvtz-jkfit.gbs
  2051. share/psi4/basis/heavy-aug-cc-pvtz-ri.gbs
  2052. share/psi4/basis/heavy-aug-cc-pvtz.gbs
  2053. share/psi4/basis/heavy-aug-cc-pwcv5z-dk.gbs
  2054. share/psi4/basis/heavy-aug-cc-pwcv5z-ri.gbs
  2055. share/psi4/basis/heavy-aug-cc-pwcv5z.gbs
  2056. share/psi4/basis/heavy-aug-cc-pwcv_5pd_z-ri.gbs
  2057. share/psi4/basis/heavy-aug-cc-pwcv_5pd_z.gbs
  2058. share/psi4/basis/heavy-aug-cc-pwcv_dpd_z-ri.gbs
  2059. share/psi4/basis/heavy-aug-cc-pwcv_dpd_z.gbs
  2060. share/psi4/basis/heavy-aug-cc-pwcv_qpd_z-ri.gbs
  2061. share/psi4/basis/heavy-aug-cc-pwcv_qpd_z.gbs
  2062. share/psi4/basis/heavy-aug-cc-pwcv_tpd_z-ri.gbs
  2063. share/psi4/basis/heavy-aug-cc-pwcv_tpd_z.gbs
  2064. share/psi4/basis/heavy-aug-cc-pwcvdz-ri.gbs
  2065. share/psi4/basis/heavy-aug-cc-pwcvdz.gbs
  2066. share/psi4/basis/heavy-aug-cc-pwcvqz-dk.gbs
  2067. share/psi4/basis/heavy-aug-cc-pwcvqz-ri.gbs
  2068. share/psi4/basis/heavy-aug-cc-pwcvqz.gbs
  2069. share/psi4/basis/heavy-aug-cc-pwcvtz-dk.gbs
  2070. share/psi4/basis/heavy-aug-cc-pwcvtz-ri.gbs
  2071. share/psi4/basis/heavy-aug-cc-pwcvtz.gbs
  2072. share/psi4/basis/jun-cc-pcv5z.gbs
  2073. share/psi4/basis/jun-cc-pcv6z.gbs
  2074. share/psi4/basis/jun-cc-pcv_5pd_z.gbs
  2075. share/psi4/basis/jun-cc-pcv_6pd_z.gbs
  2076. share/psi4/basis/jun-cc-pcv_dpd_z.gbs
  2077. share/psi4/basis/jun-cc-pcv_qpd_z.gbs
  2078. share/psi4/basis/jun-cc-pcv_tpd_z.gbs
  2079. share/psi4/basis/jun-cc-pcvdz.gbs
  2080. share/psi4/basis/jun-cc-pcvqz.gbs
  2081. share/psi4/basis/jun-cc-pcvtz.gbs
  2082. share/psi4/basis/jun-cc-pv5z-jkfit.gbs
  2083. share/psi4/basis/jun-cc-pv5z-ri.gbs
  2084. share/psi4/basis/jun-cc-pv5z.gbs
  2085. share/psi4/basis/jun-cc-pv6z-ri.gbs
  2086. share/psi4/basis/jun-cc-pv6z.gbs
  2087. share/psi4/basis/jun-cc-pv_5pd_z-jkfit.gbs
  2088. share/psi4/basis/jun-cc-pv_5pd_z-ri.gbs
  2089. share/psi4/basis/jun-cc-pv_5pd_z.gbs
  2090. share/psi4/basis/jun-cc-pv_6pd_z-ri.gbs
  2091. share/psi4/basis/jun-cc-pv_6pd_z.gbs
  2092. share/psi4/basis/jun-cc-pv_dpd_z-jkfit.gbs
  2093. share/psi4/basis/jun-cc-pv_dpd_z-ri.gbs
  2094. share/psi4/basis/jun-cc-pv_dpd_z.gbs
  2095. share/psi4/basis/jun-cc-pv_qpd_z-jkfit.gbs
  2096. share/psi4/basis/jun-cc-pv_qpd_z-ri.gbs
  2097. share/psi4/basis/jun-cc-pv_qpd_z.gbs
  2098. share/psi4/basis/jun-cc-pv_tpd_z-jkfit.gbs
  2099. share/psi4/basis/jun-cc-pv_tpd_z-ri.gbs
  2100. share/psi4/basis/jun-cc-pv_tpd_z.gbs
  2101. share/psi4/basis/jun-cc-pvdz-jkfit.gbs
  2102. share/psi4/basis/jun-cc-pvdz-ri.gbs
  2103. share/psi4/basis/jun-cc-pvdz.gbs
  2104. share/psi4/basis/jun-cc-pvqz-jkfit.gbs
  2105. share/psi4/basis/jun-cc-pvqz-ri.gbs
  2106. share/psi4/basis/jun-cc-pvqz.gbs
  2107. share/psi4/basis/jun-cc-pvtz-jkfit.gbs
  2108. share/psi4/basis/jun-cc-pvtz-ri.gbs
  2109. share/psi4/basis/jun-cc-pvtz.gbs
  2110. share/psi4/basis/jun-cc-pwcv5z-ri.gbs
  2111. share/psi4/basis/jun-cc-pwcv5z.gbs
  2112. share/psi4/basis/jun-cc-pwcv_5pd_z-ri.gbs
  2113. share/psi4/basis/jun-cc-pwcv_5pd_z.gbs
  2114. share/psi4/basis/jun-cc-pwcv_dpd_z-ri.gbs
  2115. share/psi4/basis/jun-cc-pwcv_dpd_z.gbs
  2116. share/psi4/basis/jun-cc-pwcv_qpd_z-ri.gbs
  2117. share/psi4/basis/jun-cc-pwcv_qpd_z.gbs
  2118. share/psi4/basis/jun-cc-pwcv_tpd_z-ri.gbs
  2119. share/psi4/basis/jun-cc-pwcv_tpd_z.gbs
  2120. share/psi4/basis/jun-cc-pwcvdz-ri.gbs
  2121. share/psi4/basis/jun-cc-pwcvdz.gbs
  2122. share/psi4/basis/jun-cc-pwcvqz-ri.gbs
  2123. share/psi4/basis/jun-cc-pwcvqz.gbs
  2124. share/psi4/basis/jun-cc-pwcvtz-ri.gbs
  2125. share/psi4/basis/jun-cc-pwcvtz.gbs
  2126. share/psi4/basis/lanl2dz.gbs
  2127. share/psi4/basis/mar-cc-pcv5z.gbs
  2128. share/psi4/basis/mar-cc-pcv6z.gbs
  2129. share/psi4/basis/mar-cc-pcv_5pd_z.gbs
  2130. share/psi4/basis/mar-cc-pcv_6pd_z.gbs
  2131. share/psi4/basis/mar-cc-pv5z-jkfit.gbs
  2132. share/psi4/basis/mar-cc-pv5z-ri.gbs
  2133. share/psi4/basis/mar-cc-pv5z.gbs
  2134. share/psi4/basis/mar-cc-pv6z-ri.gbs
  2135. share/psi4/basis/mar-cc-pv6z.gbs
  2136. share/psi4/basis/mar-cc-pv_5pd_z-jkfit.gbs
  2137. share/psi4/basis/mar-cc-pv_5pd_z-ri.gbs
  2138. share/psi4/basis/mar-cc-pv_5pd_z.gbs
  2139. share/psi4/basis/mar-cc-pv_6pd_z-ri.gbs
  2140. share/psi4/basis/mar-cc-pv_6pd_z.gbs
  2141. share/psi4/basis/mar-cc-pwcv5z-ri.gbs
  2142. share/psi4/basis/mar-cc-pwcv5z.gbs
  2143. share/psi4/basis/mar-cc-pwcv_5pd_z-ri.gbs
  2144. share/psi4/basis/mar-cc-pwcv_5pd_z.gbs
  2145. share/psi4/basis/may-cc-pcv5z.gbs
  2146. share/psi4/basis/may-cc-pcv6z.gbs
  2147. share/psi4/basis/may-cc-pcv_5pd_z.gbs
  2148. share/psi4/basis/may-cc-pcv_6pd_z.gbs
  2149. share/psi4/basis/may-cc-pcv_qpd_z.gbs
  2150. share/psi4/basis/may-cc-pcv_tpd_z.gbs
  2151. share/psi4/basis/may-cc-pcvqz.gbs
  2152. share/psi4/basis/may-cc-pcvtz.gbs
  2153. share/psi4/basis/may-cc-pv5z-jkfit.gbs
  2154. share/psi4/basis/may-cc-pv5z-ri.gbs
  2155. share/psi4/basis/may-cc-pv5z.gbs
  2156. share/psi4/basis/may-cc-pv6z-ri.gbs
  2157. share/psi4/basis/may-cc-pv6z.gbs
  2158. share/psi4/basis/may-cc-pv_5pd_z-jkfit.gbs
  2159. share/psi4/basis/may-cc-pv_5pd_z-ri.gbs
  2160. share/psi4/basis/may-cc-pv_5pd_z.gbs
  2161. share/psi4/basis/may-cc-pv_6pd_z-ri.gbs
  2162. share/psi4/basis/may-cc-pv_6pd_z.gbs
  2163. share/psi4/basis/may-cc-pv_qpd_z-jkfit.gbs
  2164. share/psi4/basis/may-cc-pv_qpd_z-ri.gbs
  2165. share/psi4/basis/may-cc-pv_qpd_z.gbs
  2166. share/psi4/basis/may-cc-pv_tpd_z-jkfit.gbs
  2167. share/psi4/basis/may-cc-pv_tpd_z-ri.gbs
  2168. share/psi4/basis/may-cc-pv_tpd_z.gbs
  2169. share/psi4/basis/may-cc-pvqz-jkfit.gbs
  2170. share/psi4/basis/may-cc-pvqz-ri.gbs
  2171. share/psi4/basis/may-cc-pvqz.gbs
  2172. share/psi4/basis/may-cc-pvtz-jkfit.gbs
  2173. share/psi4/basis/may-cc-pvtz-ri.gbs
  2174. share/psi4/basis/may-cc-pvtz.gbs
  2175. share/psi4/basis/may-cc-pwcv5z-ri.gbs
  2176. share/psi4/basis/may-cc-pwcv5z.gbs
  2177. share/psi4/basis/may-cc-pwcv_5pd_z-ri.gbs
  2178. share/psi4/basis/may-cc-pwcv_5pd_z.gbs
  2179. share/psi4/basis/may-cc-pwcv_qpd_z-ri.gbs
  2180. share/psi4/basis/may-cc-pwcv_qpd_z.gbs
  2181. share/psi4/basis/may-cc-pwcv_tpd_z-ri.gbs
  2182. share/psi4/basis/may-cc-pwcv_tpd_z.gbs
  2183. share/psi4/basis/may-cc-pwcvqz-ri.gbs
  2184. share/psi4/basis/may-cc-pwcvqz.gbs
  2185. share/psi4/basis/may-cc-pwcvtz-ri.gbs
  2186. share/psi4/basis/may-cc-pwcvtz.gbs
  2187. share/psi4/basis/minix.gbs
  2188. share/psi4/basis/pcseg-0.gbs
  2189. share/psi4/basis/pcseg-1.gbs
  2190. share/psi4/basis/pcseg-2.gbs
  2191. share/psi4/basis/pcseg-3.gbs
  2192. share/psi4/basis/pcseg-4.gbs
  2193. share/psi4/basis/pcsseg-0.gbs
  2194. share/psi4/basis/pcsseg-1.gbs
  2195. share/psi4/basis/pcsseg-2.gbs
  2196. share/psi4/basis/pcsseg-3.gbs
  2197. share/psi4/basis/pcsseg-4.gbs
  2198. share/psi4/basis/pe_ecp.gbs
  2199. share/psi4/basis/primitives/README
  2200. share/psi4/basis/primitives/basis-6311g.gbs
  2201. share/psi4/basis/primitives/basis-631g.gbs
  2202. share/psi4/basis/primitives/basis-blankhhe.gbs
  2203. share/psi4/basis/primitives/basis-cc-pv5z-dk.gbs
  2204. share/psi4/basis/primitives/basis-cc-pv5z-ri.gbs
  2205. share/psi4/basis/primitives/basis-cc-pv5z.gbs
  2206. share/psi4/basis/primitives/basis-cc-pv6z-ri.gbs
  2207. share/psi4/basis/primitives/basis-cc-pv6z.gbs
  2208. share/psi4/basis/primitives/basis-cc-pv_5pd_z.gbs
  2209. share/psi4/basis/primitives/basis-cc-pv_6pd_z.gbs
  2210. share/psi4/basis/primitives/basis-cc-pv_6pd_z.gbs_precorrected
  2211. share/psi4/basis/primitives/basis-cc-pv_dpd_z.gbs
  2212. share/psi4/basis/primitives/basis-cc-pv_qpd_z.gbs
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  4763. share/psi4/samples/casscf-sa-sp/input.dat
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  4765. share/psi4/samples/casscf-semi/input.dat
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  4779. share/psi4/samples/cbs-xtpl-alpha/input.dat
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  4995. share/psi4/samples/cfour/psi-uhf-scsmp2/input.dat
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  4997. share/psi4/samples/cfour/puream/input.dat
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  5099. share/psi4/samples/cookbook/rohf-orb-rot/input.dat
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  5101. share/psi4/samples/cubeprop-esp/input.dat
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  5840. share/psi4/samples/sapt-compare/test.in
  5841. share/psi4/samples/sapt-dft-api/input.dat
  5842. share/psi4/samples/sapt-dft-api/test.in
  5843. share/psi4/samples/sapt-dft-lrc/input.dat
  5844. share/psi4/samples/sapt-dft-lrc/test.in
  5845. share/psi4/samples/sapt-dft1/input.dat
  5846. share/psi4/samples/sapt-dft1/test.in
  5847. share/psi4/samples/sapt-dft2/input.dat
  5848. share/psi4/samples/sapt-dft2/test.in
  5849. share/psi4/samples/sapt-ecp/input.dat
  5850. share/psi4/samples/sapt-ecp/test.in
  5851. share/psi4/samples/sapt-exch-disp-inf/input.dat
  5852. share/psi4/samples/sapt-exch-disp-inf/test.in
  5853. share/psi4/samples/sapt-exch-ind-inf/input.dat
  5854. share/psi4/samples/sapt-exch-ind-inf/test.in
  5855. share/psi4/samples/sapt-exch-ind30-inf/input.dat
  5856. share/psi4/samples/sapt-exch-ind30-inf/test.in
  5857. share/psi4/samples/sapt-sf1/input.dat
  5858. share/psi4/samples/sapt-sf1/test.in
  5859. share/psi4/samples/sapt0-d/input.dat
  5860. share/psi4/samples/sapt0-d/test.in
  5861. share/psi4/samples/sapt1/input.dat
  5862. share/psi4/samples/sapt1/test.in
  5863. share/psi4/samples/sapt10/input.dat
  5864. share/psi4/samples/sapt10/test.in
  5865. share/psi4/samples/sapt11/input.dat
  5866. share/psi4/samples/sapt11/test.in
  5867. share/psi4/samples/sapt2/input.dat
  5868. share/psi4/samples/sapt2/test.in
  5869. share/psi4/samples/sapt3/input.dat
  5870. share/psi4/samples/sapt3/test.in
  5871. share/psi4/samples/sapt4/input.dat
  5872. share/psi4/samples/sapt4/test.in
  5873. share/psi4/samples/sapt5/input.dat
  5874. share/psi4/samples/sapt5/test.in
  5875. share/psi4/samples/sapt6/input.dat
  5876. share/psi4/samples/sapt6/test.in
  5877. share/psi4/samples/sapt7/input.dat
  5878. share/psi4/samples/sapt7/test.in
  5879. share/psi4/samples/sapt8/input.dat
  5880. share/psi4/samples/sapt8/test.in
  5881. share/psi4/samples/sapt9/input.dat
  5882. share/psi4/samples/sapt9/test.in
  5883. share/psi4/samples/scf-auto-cholesky/input.dat
  5884. share/psi4/samples/scf-auto-cholesky/test.in
  5885. share/psi4/samples/scf-bz2/input.dat
  5886. share/psi4/samples/scf-bz2/test.in
  5887. share/psi4/samples/scf-cholesky-basis/input.dat
  5888. share/psi4/samples/scf-cholesky-basis/test.in
  5889. share/psi4/samples/scf-coverage/input.dat
  5890. share/psi4/samples/scf-coverage/test.in
  5891. share/psi4/samples/scf-dipder/input.dat
  5892. share/psi4/samples/scf-dipder/test.in
  5893. share/psi4/samples/scf-ecp/input.dat
  5894. share/psi4/samples/scf-ecp/test.in
  5895. share/psi4/samples/scf-ecp2/input.dat
  5896. share/psi4/samples/scf-ecp2/test.in
  5897. share/psi4/samples/scf-ecp3/input.dat
  5898. share/psi4/samples/scf-ecp3/test.in
  5899. share/psi4/samples/scf-freq1/input.dat
  5900. share/psi4/samples/scf-freq1/test.in
  5901. share/psi4/samples/scf-guess-read1/input.dat
  5902. share/psi4/samples/scf-guess-read1/test.in
  5903. share/psi4/samples/scf-guess-read2/input.dat
  5904. share/psi4/samples/scf-guess-read2/test.in
  5905. share/psi4/samples/scf-guess-read3/input.dat
  5906. share/psi4/samples/scf-guess-read3/test.in
  5907. share/psi4/samples/scf-guess/input.dat
  5908. share/psi4/samples/scf-guess/test.in
  5909. share/psi4/samples/scf-hess1/input.dat
  5910. share/psi4/samples/scf-hess1/test.in
  5911. share/psi4/samples/scf-hess2/input.dat
  5912. share/psi4/samples/scf-hess2/test.in
  5913. share/psi4/samples/scf-hess3/input.dat
  5914. share/psi4/samples/scf-hess3/test.in
  5915. share/psi4/samples/scf-hess4/input.dat
  5916. share/psi4/samples/scf-hess4/test.in
  5917. share/psi4/samples/scf-hess5/input.dat
  5918. share/psi4/samples/scf-hess5/test.in
  5919. share/psi4/samples/scf-level-shift-cuhf/input.dat
  5920. share/psi4/samples/scf-level-shift-cuhf/test.in
  5921. share/psi4/samples/scf-level-shift-rks/input.dat
  5922. share/psi4/samples/scf-level-shift-rks/test.in
  5923. share/psi4/samples/scf-level-shift-rohf/input.dat
  5924. share/psi4/samples/scf-level-shift-rohf/test.in
  5925. share/psi4/samples/scf-level-shift-uhf/input.dat
  5926. share/psi4/samples/scf-level-shift-uhf/test.in
  5927. share/psi4/samples/scf-occ/input.dat
  5928. share/psi4/samples/scf-occ/test.in
  5929. share/psi4/samples/scf-property/input.dat
  5930. share/psi4/samples/scf-property/test.in
  5931. share/psi4/samples/scf-response1/input.dat
  5932. share/psi4/samples/scf-response1/test.in
  5933. share/psi4/samples/scf-response2/input.dat
  5934. share/psi4/samples/scf-response2/test.in
  5935. share/psi4/samples/scf-response3/input.dat
  5936. share/psi4/samples/scf-response3/test.in
  5937. share/psi4/samples/scf-uhf-grad-nobeta/input.dat
  5938. share/psi4/samples/scf-uhf-grad-nobeta/test.in
  5939. share/psi4/samples/scf-upcast-custom-basis/input.dat
  5940. share/psi4/samples/scf-upcast-custom-basis/test.in
  5941. share/psi4/samples/scf1/input.dat
  5942. share/psi4/samples/scf1/test.in
  5943. share/psi4/samples/scf2/input.dat
  5944. share/psi4/samples/scf2/test.in
  5945. share/psi4/samples/scf3/input.dat
  5946. share/psi4/samples/scf3/test.in
  5947. share/psi4/samples/scf4/input.dat
  5948. share/psi4/samples/scf4/test.in
  5949. share/psi4/samples/scf5/input.dat
  5950. share/psi4/samples/scf5/test.in
  5951. share/psi4/samples/scf6/input.dat
  5952. share/psi4/samples/scf6/test.in
  5953. share/psi4/samples/scf7/input.dat
  5954. share/psi4/samples/scf7/test.in
  5955. share/psi4/samples/simint/mp2-module/input.dat
  5956. share/psi4/samples/simint/mp2-module/test.in
  5957. share/psi4/samples/simint/scf5/input.dat
  5958. share/psi4/samples/simint/scf5/test.in
  5959. share/psi4/samples/snsmp2/cc-cc/input.dat
  5960. share/psi4/samples/snsmp2/cc-cc/test.in
  5961. share/psi4/samples/snsmp2/cf-o/input.dat
  5962. share/psi4/samples/snsmp2/cf-o/test.in
  5963. share/psi4/samples/snsmp2/he-he/input.dat
  5964. share/psi4/samples/snsmp2/he-he/test.in
  5965. share/psi4/samples/soscf-dft/input.dat
  5966. share/psi4/samples/soscf-dft/test.in
  5967. share/psi4/samples/soscf-large/input.dat
  5968. share/psi4/samples/soscf-large/test.in
  5969. share/psi4/samples/soscf-ref/input.dat
  5970. share/psi4/samples/soscf-ref/test.in
  5971. share/psi4/samples/stability1/input.dat
  5972. share/psi4/samples/stability1/test.in
  5973. share/psi4/samples/stability2/input.dat
  5974. share/psi4/samples/stability2/test.in
  5975. share/psi4/samples/stability3/input.dat
  5976. share/psi4/samples/stability3/test.in
  5977. share/psi4/samples/stdsuite_psi4.txt
  5978. share/psi4/samples/tdscf-1/input.dat
  5979. share/psi4/samples/tdscf-1/test.in
  5980. share/psi4/samples/tdscf-2/input.dat
  5981. share/psi4/samples/tdscf-2/test.in
  5982. share/psi4/samples/tdscf-3/input.dat
  5983. share/psi4/samples/tdscf-3/test.in
  5984. share/psi4/samples/tdscf-4/input.dat
  5985. share/psi4/samples/tdscf-4/test.in
  5986. share/psi4/samples/tdscf-5/input.dat
  5987. share/psi4/samples/tdscf-5/test.in
  5988. share/psi4/samples/tdscf-6/input.dat
  5989. share/psi4/samples/tdscf-6/test.in
  5990. share/psi4/samples/tdscf-7/input.dat
  5991. share/psi4/samples/tdscf-7/test.in
  5992. share/psi4/samples/tu1-h2o-energy/input.dat
  5993. share/psi4/samples/tu1-h2o-energy/test.in
  5994. share/psi4/samples/tu2-ch2-energy/input.dat
  5995. share/psi4/samples/tu2-ch2-energy/test.in
  5996. share/psi4/samples/tu3-h2o-opt/input.dat
  5997. share/psi4/samples/tu3-h2o-opt/test.in
  5998. share/psi4/samples/tu4-h2o-freq/input.dat
  5999. share/psi4/samples/tu4-h2o-freq/test.in
  6000. share/psi4/samples/tu5-sapt/input.dat
  6001. share/psi4/samples/tu5-sapt/test.in
  6002. share/psi4/samples/tu6-cp-ne2/input.dat
  6003. share/psi4/samples/tu6-cp-ne2/test.in
  6004. share/psi4/samples/v2rdm_casscf/v2rdm1/input.dat
  6005. share/psi4/samples/v2rdm_casscf/v2rdm1/test.in
  6006. share/psi4/samples/v2rdm_casscf/v2rdm2/input.dat
  6007. share/psi4/samples/v2rdm_casscf/v2rdm2/test.in
  6008. share/psi4/samples/v2rdm_casscf/v2rdm3/input.dat
  6009. share/psi4/samples/v2rdm_casscf/v2rdm3/test.in
  6010. share/psi4/samples/v2rdm_casscf/v2rdm4/input.dat
  6011. share/psi4/samples/v2rdm_casscf/v2rdm4/test.in
  6012. share/psi4/samples/v2rdm_casscf/v2rdm5/input.dat
  6013. share/psi4/samples/v2rdm_casscf/v2rdm5/test.in
  6014. share/psi4/samples/v2rdm_casscf/v2rdm6/input.dat
  6015. share/psi4/samples/v2rdm_casscf/v2rdm6/test.in
  6016. share/psi4/samples/v2rdm_casscf/v2rdm7/input.dat
  6017. share/psi4/samples/v2rdm_casscf/v2rdm7/test.in
  6018. share/psi4/samples/x2c-perturb-h/input.dat
  6019. share/psi4/samples/x2c-perturb-h/test.in
  6020. share/psi4/samples/x2c1/input.dat
  6021. share/psi4/samples/x2c1/test.in
  6022. share/psi4/samples/x2c2/input.dat
  6023. share/psi4/samples/x2c2/test.in
  6024. share/psi4/samples/x2c3/input.dat
  6025. share/psi4/samples/x2c3/test.in
  6026. share/psi4/samples/zaptn-nh2/input.dat
  6027. share/psi4/samples/zaptn-nh2/test.in
  6028. share/psi4/scripts/apply_license.py
  6029. share/psi4/scripts/ixyz2database.py
  6030. share/psi4/scripts/merge_stdsuite.py
  6031. share/psi4/scripts/patch_grimme_dftd3
  6032. share/psi4/scripts/patch_grimme_dftd3.3.0.2
  6033. share/psi4/scripts/test_threading.py
  6034. share/psi4/scripts/valgrind-python.supp
  6035. share/psi4/scripts/vmd_cube.py
  6036. @owner
  6037. @group
  6038. @mode
Collapse this list.
Dependency lines:
  • psi4>0:science/psi4
To install the port:
cd /usr/ports/science/psi4/ && make install clean
To add the package, run one of these commands:
  • pkg install science/psi4
  • pkg install psi4
NOTE: If this package has multiple flavors (see below), then use one of them instead of the name specified above.
PKGNAME: psi4
Flavors: there is no flavor information for this port.
distinfo:
TIMESTAMP = 1712195169 SHA256 (psi4-psi4-v1.9.1_GH0.tar.gz) = ccd69bdc1d8319470513b4d3c1e0d737fc7788a50d7e48f8db762a0fcf795dad SIZE (psi4-psi4-v1.9.1_GH0.tar.gz) = 45817931

Packages (timestamps in pop-ups are UTC):
psi4
ABIaarch64amd64armv6armv7i386powerpcpowerpc64powerpc64le
FreeBSD:13:latest-1.9.1_2------
FreeBSD:13:quarterly-1.9.1_2----1.9_1-
FreeBSD:14:latest-1.9.1_2------
FreeBSD:14:quarterly-1.9.1_2----1.9_1-
FreeBSD:15:latest-1.9.1_2n/a-n/a-1.9_1-
Dependencies
NOTE: FreshPorts displays only information on required and default dependencies. Optional dependencies are not covered.
Build dependencies:
  1. boost-libs>0 : devel/boost-libs
  2. pybind11.h : devel/pybind11
  3. py311-gau2grid>0 : math/py-gau2grid@py311
  4. py311-optking>0 : science/py-optking@py311
  5. py311-qcelemental>0 : science/py-qcelemental@py311
  6. py311-qcengine>0 : science/py-qcengine@py311
  7. py311-setuptools>0 : devel/py-setuptools@py311
  8. libint2-psi4>0 : science/libint2-psi4
  9. cmake : devel/cmake-core
  10. eigen3.pc : math/eigen3
  11. gfortran13 : lang/gcc13
  12. python3.11 : lang/python311
  13. as : devel/binutils
Test dependencies:
  1. py311-pytest>0 : devel/py-pytest@py311
  2. python3.11 : lang/python311
Runtime dependencies:
  1. py311-gau2grid>0 : math/py-gau2grid@py311
  2. py311-optking>0 : science/py-optking@py311
  3. py311-qcelemental>0 : science/py-qcelemental@py311
  4. py311-qcengine>0 : science/py-qcengine@py311
  5. libint2-psi4>0 : science/libint2-psi4
  6. gfortran13 : lang/gcc13
  7. python3.11 : lang/python311
Library dependencies:
  1. libgg.so : math/gau2grid
  2. libxc.so : science/libxc
  3. libopenblas.so : math/openblas
There are no ports dependent upon this port

Configuration Options:
===> The following configuration options are available for psi4-1.9.1_2: NATIVE=off: Use native optimization (-march=native) ===> Use 'make config' to modify these settings
Options name:
science_psi4
USES:
blaslapack:openblas cmake compiler:c++17-lang eigen:3 fortran localbase:ldflags python
FreshPorts was unable to extract/find any pkg message
Master Sites:
Expand this list (1 items)
Collapse this list.
  1. https://codeload.github.com/psi4/psi4/tar.gz/v1.9.1?dummy=/
Collapse this list.

Number of commits found: 19

Commit History - (may be incomplete: for full details, see links to repositories near top of page)
CommitCreditsLog message
1.9.1_2
29 Jun 2024 05:02:34
commit hash: ad593a9d4d7957012965264a91f21667488ca1b2commit hash: ad593a9d4d7957012965264a91f21667488ca1b2commit hash: ad593a9d4d7957012965264a91f21667488ca1b2commit hash: ad593a9d4d7957012965264a91f21667488ca1b2 files touched by this commit
Jason E. Hale (jhale) search for other commits by this committer
*/*: Add ${PY_SETUPTOOLS} to BUILD_DEPENDS

Fix build when setuptools is removed from RUN_DEPENDS in
Mk/Uses/python.mk.

PR:		270510
Approved by:	portmgr (blanket)
1.9.1_2
21 Jun 2024 17:49:24
commit hash: e2cd1133e68c54606b2b5e0c7b4dee0532a926fecommit hash: e2cd1133e68c54606b2b5e0c7b4dee0532a926fecommit hash: e2cd1133e68c54606b2b5e0c7b4dee0532a926fecommit hash: e2cd1133e68c54606b2b5e0c7b4dee0532a926fe files touched by this commit
Thierry Thomas (thierry) search for other commits by this committer
*/*: bump PORTREVISION after the upgrade to OpenBLAS
1.9.1_1
20 May 2024 10:33:03
commit hash: b66e4949cb23218adc602edc35db187f966c5377commit hash: b66e4949cb23218adc602edc35db187f966c5377commit hash: b66e4949cb23218adc602edc35db187f966c5377commit hash: b66e4949cb23218adc602edc35db187f966c5377 files touched by this commit
Vsevolod Stakhov (vsevolod) search for other commits by this committer
security/libsodium: update to 1.0.19, bump dependent ports

PR:	278259
Reported by:	Andrey Korobkov <alster-vinterdalen.se>
1.9.1
04 Apr 2024 08:05:04
commit hash: 80504eeb6042fcd6174b84e75c6dc4a9d67c583ecommit hash: 80504eeb6042fcd6174b84e75c6dc4a9d67c583ecommit hash: 80504eeb6042fcd6174b84e75c6dc4a9d67c583ecommit hash: 80504eeb6042fcd6174b84e75c6dc4a9d67c583e files touched by this commit
Yuri Victorovich (yuri) search for other commits by this committer
science/psi4: update 1.9 → 1.9.1

Reported by:	portscout
1.9_1
09 Mar 2024 15:21:39
commit hash: 74b636eb4e5cafd77ea70cc504b1ffdc3d1a626fcommit hash: 74b636eb4e5cafd77ea70cc504b1ffdc3d1a626fcommit hash: 74b636eb4e5cafd77ea70cc504b1ffdc3d1a626fcommit hash: 74b636eb4e5cafd77ea70cc504b1ffdc3d1a626f files touched by this commit
Po-Chuan Hsieh (sunpoet) search for other commits by this committer
science/psi4: Convert to USE_PYTHON=pytest

Approved by:	portmgr (blanket)
With hat:	python
1.9_1
12 Dec 2023 19:03:50
commit hash: ab1713728d621e7b57d276ef27de37a8754e6ee0commit hash: ab1713728d621e7b57d276ef27de37a8754e6ee0commit hash: ab1713728d621e7b57d276ef27de37a8754e6ee0commit hash: ab1713728d621e7b57d276ef27de37a8754e6ee0 files touched by this commit
Thierry Thomas (thierry) search for other commits by this committer
*/*: bump PORTREVISION after the upgrade of OpenBLAS

PR:		273219
1.9
08 Dec 2023 17:44:10
commit hash: bd586eb58bf7314f1316ab91e96418765982c4e5commit hash: bd586eb58bf7314f1316ab91e96418765982c4e5commit hash: bd586eb58bf7314f1316ab91e96418765982c4e5commit hash: bd586eb58bf7314f1316ab91e96418765982c4e5 files touched by this commit
Yuri Victorovich (yuri) search for other commits by this committer
science/psi4: update 1.8.2 → 1.9

Reported by:	portscout
1.8.2
07 Oct 2023 18:41:19
commit hash: bfdbc3c8f20459b07a228a3c56cca1f9635ff1ddcommit hash: bfdbc3c8f20459b07a228a3c56cca1f9635ff1ddcommit hash: bfdbc3c8f20459b07a228a3c56cca1f9635ff1ddcommit hash: bfdbc3c8f20459b07a228a3c56cca1f9635ff1dd files touched by this commit
Yuri Victorovich (yuri) search for other commits by this committer
science/psi4: update 1.8.1 → 1.8.2

Reported by:	portscout
1.8.1
14 Jul 2023 19:37:48
commit hash: 758cd8027321dbdc732a5eaee53131bce4bd1113commit hash: 758cd8027321dbdc732a5eaee53131bce4bd1113commit hash: 758cd8027321dbdc732a5eaee53131bce4bd1113commit hash: 758cd8027321dbdc732a5eaee53131bce4bd1113 files touched by this commit
Yuri Victorovich (yuri) search for other commits by this committer
science/psi4: Improve do-test target, add comment
1.8.1
14 Jul 2023 18:40:17
commit hash: 095e7397ce69f96a5babaa8a2d4a0acb1db22cfecommit hash: 095e7397ce69f96a5babaa8a2d4a0acb1db22cfecommit hash: 095e7397ce69f96a5babaa8a2d4a0acb1db22cfecommit hash: 095e7397ce69f96a5babaa8a2d4a0acb1db22cfe files touched by this commit
Yuri Victorovich (yuri) search for other commits by this committer
science/psi4: Update 1.8 → 1.8.1

Reported by:	portscout
1.8
27 Jun 2023 19:34:34
commit hash: 3d9a815d9c5acbb71f4bb07738bdeab4879feacbcommit hash: 3d9a815d9c5acbb71f4bb07738bdeab4879feacbcommit hash: 3d9a815d9c5acbb71f4bb07738bdeab4879feacbcommit hash: 3d9a815d9c5acbb71f4bb07738bdeab4879feacb files touched by this commit
Rene Ladan (rene) search for other commits by this committer
all: remove explicit versions in USES=python for "3.x+"

The logic in USES=python will automatically convert this to 3.8+ by
itself.

Adjust two ports that only had Python 3.7 mentioned but build fine
on Python 3.8 too.

finance/quickfix: mark BROKEN with PYTHON

libtool: compile:  c++ -DHAVE_CONFIG_H -I. -I../.. -I -I. -I.. -I../.. -I../C++
-DLIBICONV_PLUG -DPYTHON_MAJOR_VERSION=3 -Wno-unused-variable
-Wno-maybe-uninitialized -O2 -pipe -DLIBICONV_PLUG -fstack-protector-strong
-fno-strict-aliasing -DLIBICONV_PLUG -Wall -ansi
-Wno-unused-command-line-argument -Wpointer-arith -Wwrite-strings
-Wno-overloaded-virtual -Wno-deprecated-declarations -Wno-deprecated -std=c++0x
-MT _quickfix_la-QuickfixPython.lo -MD -MP -MF
.deps/_quickfix_la-QuickfixPython.Tpo -c QuickfixPython.cpp  -fPIC -DPIC -o
.libs/_quickfix_la-QuickfixPython.o
warning: unknown warning option '-Wno-maybe-uninitialized'; did you mean
'-Wno-uninitialized'? [-Wunknown-warning-option]
QuickfixPython.cpp:175:11: fatal error: 'Python.h' file not found
          ^~~~~~~~~~
1 warning and 1 error generated.

Reviewed by:	portmgr, vishwin, yuri
Differential Revision:	<https://reviews.freebsd.org/D40568>
1.8
21 May 2023 01:33:53
commit hash: eccdd49cd264940e5f977a7d7a1e92891d6aa9bccommit hash: eccdd49cd264940e5f977a7d7a1e92891d6aa9bccommit hash: eccdd49cd264940e5f977a7d7a1e92891d6aa9bccommit hash: eccdd49cd264940e5f977a7d7a1e92891d6aa9bc files touched by this commit
Yuri Victorovich (yuri) search for other commits by this committer
science/psi4: Update 1.7 → 1.8

Reported by:	portscout
1.7_1
23 Apr 2023 09:09:58
commit hash: 8d3e020ed032a8db00208994d0db646de7dc6f5bcommit hash: 8d3e020ed032a8db00208994d0db646de7dc6f5bcommit hash: 8d3e020ed032a8db00208994d0db646de7dc6f5bcommit hash: 8d3e020ed032a8db00208994d0db646de7dc6f5b files touched by this commit
Gerald Pfeifer (gerald) search for other commits by this committer
*: Bump PORTREVISIONs for math/mpc update to 1.3.1
1.7
09 Dec 2022 02:41:17
commit hash: 4b45db346d1323ed0996f797af34bc7f6f93ea06commit hash: 4b45db346d1323ed0996f797af34bc7f6f93ea06commit hash: 4b45db346d1323ed0996f797af34bc7f6f93ea06commit hash: 4b45db346d1323ed0996f797af34bc7f6f93ea06 files touched by this commit
Yuri Victorovich (yuri) search for other commits by this committer
science/psi4: Update 1.6.1-20221122 -> 1.7
1.6.1.20221122_1
07 Dec 2022 11:51:32
commit hash: 779160f21e3d4bfe3673514e6214d1275130a521commit hash: 779160f21e3d4bfe3673514e6214d1275130a521commit hash: 779160f21e3d4bfe3673514e6214d1275130a521commit hash: 779160f21e3d4bfe3673514e6214d1275130a521 files touched by this commit
Yuri Victorovich (yuri) search for other commits by this committer
science/psi4: Fix build breakages due to missing errno declaration

... by backporting the patch.

Reported by:	fallout
1.6.1.20221122_1
01 Dec 2022 22:15:40
commit hash: c7a893d55e16926776dd694bfbe5bb878ee55176commit hash: c7a893d55e16926776dd694bfbe5bb878ee55176commit hash: c7a893d55e16926776dd694bfbe5bb878ee55176commit hash: c7a893d55e16926776dd694bfbe5bb878ee55176 files touched by this commit
Yuri Victorovich (yuri) search for other commits by this committer
science/psi4: Fix build on some systems

... by adding missing include for errno.

Reported by:	fallout
1.6.1.20221122_1
01 Dec 2022 18:42:20
commit hash: 749db82df5fdb9d46e46af81bb610548ffc8bb4acommit hash: 749db82df5fdb9d46e46af81bb610548ffc8bb4acommit hash: 749db82df5fdb9d46e46af81bb610548ffc8bb4acommit hash: 749db82df5fdb9d46e46af81bb610548ffc8bb4a files touched by this commit
Yuri Victorovich (yuri) search for other commits by this committer
*/*: Change DISTVERSION to have a hyphen when it refers to a specific revision

When DISTVERSION contains the real version and a revision modifier,
such modifier should be separated with '-', not '.'
1.6.1.20221122_1
26 Nov 2022 21:25:34
commit hash: 15f823d4c1015cc69163a3e8ac486c41701cb012commit hash: 15f823d4c1015cc69163a3e8ac486c41701cb012commit hash: 15f823d4c1015cc69163a3e8ac486c41701cb012commit hash: 15f823d4c1015cc69163a3e8ac486c41701cb012 files touched by this commit
Yuri Victorovich (yuri) search for other commits by this committer
science/psi4: Correct installed file hierarchy; Alter the test target

The testsuite fails due to various Python-related issues.

Most tests succeed when run individually.
1.6.1.20221122
26 Nov 2022 11:04:46
commit hash: c492d0dd0415418439ef92b8e13e72b3a9a24a23commit hash: c492d0dd0415418439ef92b8e13e72b3a9a24a23commit hash: c492d0dd0415418439ef92b8e13e72b3a9a24a23commit hash: c492d0dd0415418439ef92b8e13e72b3a9a24a23 files touched by this commit
Yuri Victorovich (yuri) search for other commits by this committer
science/psi4: New port: Open-source suite of ab initio quantum chemistry
programs

Number of commits found: 19