elecext 1.0.0__tar.gz

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  1. elecext-1.0.0/PKG-INFO +8 -0
  2. elecext-1.0.0/README.md +1685 -0
  3. elecext-1.0.0/elecext/__init__.py +1801 -0
  4. elecext-1.0.0/elecext/cli/__init__.py +0 -0
  5. elecext-1.0.0/elecext/cli/centralext.py +4478 -0
  6. elecext-1.0.0/elecext/cli/create_workflow.py +320 -0
  7. elecext-1.0.0/elecext/cli/env_setup.py +20 -0
  8. elecext-1.0.0/elecext/cli/gauext.py +457 -0
  9. elecext-1.0.0/elecext/cli/hybridext.py +1087 -0
  10. elecext-1.0.0/elecext/cli/hybridext_with_mod.py +1239 -0
  11. elecext-1.0.0/elecext/cli/molproext.py +397 -0
  12. elecext-1.0.0/elecext/cli/molproext_ga.py +315 -0
  13. elecext-1.0.0/elecext/cli/molproext_ga_proj.py +470 -0
  14. elecext-1.0.0/elecext/cli/molproext_project.py +1212 -0
  15. elecext-1.0.0/elecext/cli/mrcc_ext.py +2143 -0
  16. elecext-1.0.0/elecext/cli/orcaext.py +273 -0
  17. elecext-1.0.0/elecext/data/BasisSet/Gaussian/3F12red.gbs +754 -0
  18. elecext-1.0.0/elecext/data/BasisSet/Molpro/2F12plus +106 -0
  19. elecext-1.0.0/elecext/data/DisplacementStrategies/error_dependent.dat +28 -0
  20. elecext-1.0.0/elecext/data/DisplacementStrategies/error_dependent_oneside.dat +30 -0
  21. elecext-1.0.0/elecext/data/DisplacementStrategies/minimax.dat +27 -0
  22. elecext-1.0.0/elecext/data/DisplacementStrategies/reference_fc.dat +21 -0
  23. elecext-1.0.0/elecext/data/DisplacementStrategies/rigid_scale.dat +18 -0
  24. elecext-1.0.0/elecext/data/DisplacementStrategies/stepsize_scale.dat +20 -0
  25. elecext-1.0.0/elecext/data/Gaussian/Ending/ending.dat +10 -0
  26. elecext-1.0.0/elecext/data/Gaussian/Preamble/B3LYP +5 -0
  27. elecext-1.0.0/elecext/data/Gaussian/Preamble/CCSD +5 -0
  28. elecext-1.0.0/elecext/data/Gaussian/Preamble/HF +5 -0
  29. elecext-1.0.0/elecext/data/Gaussian/Preamble/MP2 +5 -0
  30. elecext-1.0.0/elecext/data/Gaussian/Preamble/preamble.dat +1 -0
  31. elecext-1.0.0/elecext/data/Gaussian/Preamble/test_pr.dat +5 -0
  32. elecext-1.0.0/elecext/data/Gaussian/ending.dat +10 -0
  33. elecext-1.0.0/elecext/data/Gaussian/preamble.dat +1 -0
  34. elecext-1.0.0/elecext/data/MRCC/Ending/README.txt +21 -0
  35. elecext-1.0.0/elecext/data/MRCC/Ending/ending.dat +1 -0
  36. elecext-1.0.0/elecext/data/MRCC/Ending/ending_parall_n.dat +7 -0
  37. elecext-1.0.0/elecext/data/MRCC/Preamble/DBBS.dat +44 -0
  38. elecext-1.0.0/elecext/data/MRCC/Preamble/FPCS2 +38 -0
  39. elecext-1.0.0/elecext/data/MRCC/Preamble/MP2_AN +13 -0
  40. elecext-1.0.0/elecext/data/MRCC/Preamble/MultiBas +18 -0
  41. elecext-1.0.0/elecext/data/MRCC/Preamble/PCS2 +38 -0
  42. elecext-1.0.0/elecext/data/MRCC/Preamble/PCS2_parall_n.dat +19 -0
  43. elecext-1.0.0/elecext/data/MRCC/Preamble/PR_CCSDF12 +11 -0
  44. elecext-1.0.0/elecext/data/MRCC/Preamble/PR_FNO_CCSDTF12 +11 -0
  45. elecext-1.0.0/elecext/data/MRCC/Preamble/PR_ROCCSDF12 +16 -0
  46. elecext-1.0.0/elecext/data/MRCC/Preamble/README.txt +49 -0
  47. elecext-1.0.0/elecext/data/MRCC/Preamble/TestMIX +20 -0
  48. elecext-1.0.0/elecext/data/MRCC/Preamble/preamble.dat +52 -0
  49. elecext-1.0.0/elecext/data/MRCC/Preamble/std.dat +41 -0
  50. elecext-1.0.0/elecext/data/MRCC/Preamble/test_hf.dat +32 -0
  51. elecext-1.0.0/elecext/data/Molpro/Ending/AnalyticalPCS2.dat +40 -0
  52. elecext-1.0.0/elecext/data/Molpro/Ending/PCS2_MolproNum +23 -0
  53. elecext-1.0.0/elecext/data/Molpro/Ending/PCS2c_en +49 -0
  54. elecext-1.0.0/elecext/data/Molpro/Ending/PCS3c_en +42 -0
  55. elecext-1.0.0/elecext/data/Molpro/Ending/PCS4c_en +41 -0
  56. elecext-1.0.0/elecext/data/Molpro/Ending/PPCS2 +46 -0
  57. elecext-1.0.0/elecext/data/Molpro/Preamble/README.txt +50 -0
  58. elecext-1.0.0/elecext/data/Molpro/Preamble/preamble_AnalyticalPCS2.dat +2 -0
  59. elecext-1.0.0/elecext/data/Molpro/Preamble/preamble_PCS2_forces.dat +2 -0
  60. elecext-1.0.0/elecext/data/Molpro/Preamble/preamble_single.dat +2 -0
  61. elecext-1.0.0/elecext/data/Orca/Ending/ending.dat +0 -0
  62. elecext-1.0.0/elecext/data/Orca/Preamble/preamble.dat +1 -0
  63. elecext-1.0.0/elecext/data/Orca/ending.dat +0 -0
  64. elecext-1.0.0/elecext/data/Orca/preamble.dat +1 -0
  65. elecext-1.0.0/elecext/data/WorkflowTemplate/DPCS3_PCS2_workflow.gjf +33 -0
  66. elecext-1.0.0/elecext/data/WorkflowTemplate/Molpro/ending_PCS2.dat +42 -0
  67. elecext-1.0.0/elecext/data/WorkflowTemplate/Molpro/ending_PPCS2.dat +42 -0
  68. elecext-1.0.0/elecext/data/WorkflowTemplate/Molpro/preamble_PCS2.dat +2 -0
  69. elecext-1.0.0/elecext/data/WorkflowTemplate/Molpro/preamble_PPCS2.dat +2 -0
  70. elecext-1.0.0/elecext/data/mpi_config.dat +118 -0
  71. elecext-1.0.0/elecext/gcutil.py +810 -0
  72. elecext-1.0.0/elecext/guess_manager.py +435 -0
  73. elecext-1.0.0/elecext/mpi_coordinator.py +2518 -0
  74. elecext-1.0.0/elecext/normal_modes.py +10041 -0
  75. elecext-1.0.0/elecext/parall.py +1550 -0
  76. elecext-1.0.0/elecext/parall_hpc.py +825 -0
  77. elecext-1.0.0/elecext/parall_mpi.py +1474 -0
  78. elecext-1.0.0/elecext/parall_optimized.py +813 -0
  79. elecext-1.0.0/elecext/parall_production.py +728 -0
  80. elecext-1.0.0/elecext/parall_scalable.py +334 -0
  81. elecext-1.0.0/elecext/print_profiler.py +262 -0
  82. elecext-1.0.0/elecext/profiling.py +49 -0
  83. elecext-1.0.0/elecext/symmetry_engine.py +1010 -0
  84. elecext-1.0.0/elecext.egg-info/PKG-INFO +8 -0
  85. elecext-1.0.0/elecext.egg-info/SOURCES.txt +89 -0
  86. elecext-1.0.0/elecext.egg-info/dependency_links.txt +1 -0
  87. elecext-1.0.0/elecext.egg-info/entry_points.txt +14 -0
  88. elecext-1.0.0/elecext.egg-info/requires.txt +4 -0
  89. elecext-1.0.0/elecext.egg-info/top_level.txt +1 -0
  90. elecext-1.0.0/pyproject.toml +34 -0
  91. elecext-1.0.0/setup.cfg +4 -0
elecext-1.0.0/PKG-INFO ADDED
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+ Metadata-Version: 2.4
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+ Name: elecext
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+ Version: 1.0.0
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+ Summary: Python wrappers for interfacing Gaussian with external quantum chemistry programs
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+ Requires-Python: >=3.9
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+ Requires-Dist: numpy
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+ Provides-Extra: scalable
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+ Requires-Dist: psutil; extra == "scalable"