pymatgen.command_line package

Subpackages

Submodules

• pymatgen.command_line.bader_caller module
  • BaderAnalysis
    • BaderAnalysis.from_path()
    • BaderAnalysis.get_charge()
    • BaderAnalysis.get_charge_decorated_structure()
    • BaderAnalysis.get_charge_transfer()
    • BaderAnalysis.get_decorated_structure()
    • BaderAnalysis.get_oxidation_state_decorated_structure()
    • BaderAnalysis.get_partial_charge()
    • BaderAnalysis.summary
  • bader_analysis_from_objects()
  • bader_analysis_from_path()
• pymatgen.command_line.chargemol_caller module
  • ChargemolAnalysis
    • ChargemolAnalysis.get_bond_order()
    • ChargemolAnalysis.get_charge()
    • ChargemolAnalysis.get_charge_transfer()
    • ChargemolAnalysis.get_partial_charge()
    • ChargemolAnalysis.get_property_decorated_structure()
    • ChargemolAnalysis.summary
• pymatgen.command_line.critic2_caller module
  • Critic2Analysis
    • Critic2Analysis.get_critical_point_for_site()
    • Critic2Analysis.get_volume_and_charge_for_site()
    • Critic2Analysis.structure_graph()
  • Critic2Caller
    • Critic2Caller.from_chgcar()
    • Critic2Caller.from_path()
  • CriticalPoint
    • CriticalPoint.ellipticity
    • CriticalPoint.laplacian
    • CriticalPoint.type
  • CriticalPointType
    • CriticalPointType.bond
    • CriticalPointType.cage
    • CriticalPointType.nnattr
    • CriticalPointType.nucleus
    • CriticalPointType.ring
  • get_filepath()
• pymatgen.command_line.enumlib_caller module
  • EnumError
• pymatgen.command_line.gulp_caller module
  • BuckinghamPotential
  • GulpCaller
    • GulpCaller.run()
  • GulpConvergenceError
  • GulpError
  • GulpIO
    • GulpIO.buckingham_input()
    • GulpIO.buckingham_potential()
    • GulpIO.get_energy()
    • GulpIO.get_relaxed_structure()
    • GulpIO.keyword_line()
    • GulpIO.library_line()
    • GulpIO.specie_potential_lines()
    • GulpIO.structure_lines()
    • GulpIO.tersoff_input()
    • GulpIO.tersoff_potential()
  • TersoffPotential
  • get_energy_buckingham()
  • get_energy_relax_structure_buckingham()
  • get_energy_tersoff()
• pymatgen.command_line.mcsqs_caller module
  • Sqs
    • Sqs.allsqs
    • Sqs.bestsqs
    • Sqs.clusters
    • Sqs.directory
    • Sqs.objective_function
  • run_mcsqs()
• pymatgen.command_line.vampire_caller module
  • VampireCaller
    • VampireCaller.parse_stdout()
  • VampireOutput

Module contents

This package contains various command line wrappers to programs used in pymatgen that do not have Python equivalents.