schrodinger.application.matsci package

Materials Science functionality

Subpackages

• schrodinger.application.matsci.cctbx package
  • Submodules
    • schrodinger.application.matsci.cctbx.rot_mx module
• schrodinger.application.matsci.elasticity package
  • Submodules
    • schrodinger.application.matsci.elasticity.elastic module
    • schrodinger.application.matsci.elasticity.strain module
    • schrodinger.application.matsci.elasticity.stress module
    • schrodinger.application.matsci.elasticity.tensors module
• schrodinger.application.matsci.espresso package
  • Submodules
    • schrodinger.application.matsci.espresso.ppdb module
    • schrodinger.application.matsci.espresso.qeinput module
    • schrodinger.application.matsci.espresso.qeoutput module
    • schrodinger.application.matsci.espresso.utils module
• schrodinger.application.matsci.gsas package
  • Submodules
    • schrodinger.application.matsci.gsas.ElementTable module
      • ElementTable: Periodic Table Data
    • schrodinger.application.matsci.gsas.GSASIIElem module
      • GSASIIElem: functions for element types
    • schrodinger.application.matsci.gsas.GSASIIfiles module
      • GSASIIfiles: data (non-GUI) I/O routines
    • schrodinger.application.matsci.gsas.GSASIIlattice module
      • GSASIIlattice: Unit cells
    • schrodinger.application.matsci.gsas.GSASIImath module
      • GSASIImath: computation module
    • schrodinger.application.matsci.gsas.GSASIIpwd module
      • GSASII powder calculation module
    • schrodinger.application.matsci.gsas.GSASIIspc module
      • GSASIIspc: Space group module
    • schrodinger.application.matsci.gsas.atmdata module
      • atmdata: Table of atomic data
• schrodinger.application.matsci.mlearn package
  • Subpackages
    • schrodinger.application.matsci.mlearn.sklearn_json package
      • Submodules
        • schrodinger.application.matsci.mlearn.sklearn_json.classification module
        • schrodinger.application.matsci.mlearn.sklearn_json.common module
        • schrodinger.application.matsci.mlearn.sklearn_json.csr module
        • schrodinger.application.matsci.mlearn.sklearn_json.decomposition module
        • schrodinger.application.matsci.mlearn.sklearn_json.regression module
  • Submodules
    • schrodinger.application.matsci.mlearn.base module
    • schrodinger.application.matsci.mlearn.descriptor module
    • schrodinger.application.matsci.mlearn.features module
• schrodinger.application.matsci.nano package
  • Submodules
    • schrodinger.application.matsci.nano.check module
    • schrodinger.application.matsci.nano.constants module
    • schrodinger.application.matsci.nano.interface_mod module
    • schrodinger.application.matsci.nano.particle module
    • schrodinger.application.matsci.nano.plane module
    • schrodinger.application.matsci.nano.sheet module
    • schrodinger.application.matsci.nano.slab module
    • schrodinger.application.matsci.nano.space_groups module
    • schrodinger.application.matsci.nano.surfaces_interfaces_mod module
    • schrodinger.application.matsci.nano.tools module
    • schrodinger.application.matsci.nano.tube module
    • schrodinger.application.matsci.nano.util module
    • schrodinger.application.matsci.nano.xtal module
• schrodinger.application.matsci.siteselector package
  • Submodules
    • schrodinger.application.matsci.siteselector.siteselector module

Submodules

• schrodinger.application.matsci.amorphous module
• schrodinger.application.matsci.anharmonic module
• schrodinger.application.matsci.appbase module
• schrodinger.application.matsci.aseutils module
• schrodinger.application.matsci.atom_group module
• schrodinger.application.matsci.atomicsymbols module
• schrodinger.application.matsci.atomicsymbolsgui module
• schrodinger.application.matsci.automated_cg_mapping module
• schrodinger.application.matsci.automated_martini_mapping_protein module
• schrodinger.application.matsci.bandshape_utils module
• schrodinger.application.matsci.basiselements module
• schrodinger.application.matsci.boltzmann_avg_props module
• schrodinger.application.matsci.buildcomplex module
• schrodinger.application.matsci.buildcomplex2d module
• schrodinger.application.matsci.builderwidgets module
• schrodinger.application.matsci.cache module
• schrodinger.application.matsci.cg_mapping module
• schrodinger.application.matsci.cgforcefield module
• schrodinger.application.matsci.cgforcefieldgui module
• schrodinger.application.matsci.chargegui module
• schrodinger.application.matsci.clusterstruct module
• schrodinger.application.matsci.clusterstructgui module
• schrodinger.application.matsci.coarsegrain module
• schrodinger.application.matsci.codeutils module
• schrodinger.application.matsci.colorutils module
• schrodinger.application.matsci.configdlgs module
• schrodinger.application.matsci.controlicons_rc module
• schrodinger.application.matsci.crest module
• schrodinger.application.matsci.density_analysis module
• schrodinger.application.matsci.density_analysis_widget module
• schrodinger.application.matsci.desconfig module
• schrodinger.application.matsci.desmondutils module
• schrodinger.application.matsci.deswidgets module
• schrodinger.application.matsci.elementalprops module
• schrodinger.application.matsci.enc module
• schrodinger.application.matsci.enumeration module
• schrodinger.application.matsci.equilibrium_md module
• schrodinger.application.matsci.etarotamers module
• schrodinger.application.matsci.etatoggle module
• schrodinger.application.matsci.fragments module
• schrodinger.application.matsci.freevolume module
• schrodinger.application.matsci.genetic_optimization module
• schrodinger.application.matsci.geometry module
• schrodinger.application.matsci.graph module
• schrodinger.application.matsci.gutils module
• schrodinger.application.matsci.hdfutils module
• schrodinger.application.matsci.jaguar_multistage_workflow_utils module
• schrodinger.application.matsci.jaguar_restart module
• schrodinger.application.matsci.jaguarworkflows module
• schrodinger.application.matsci.jagwidgets module
• schrodinger.application.matsci.jobdirdlg module
• schrodinger.application.matsci.jobutils module
• schrodinger.application.matsci.jwsteps module
• schrodinger.application.matsci.kmc module
• schrodinger.application.matsci.kmcgui module
• schrodinger.application.matsci.maestrocmds module
• schrodinger.application.matsci.mecp_mod module
• schrodinger.application.matsci.ml_formulations_gui_utils module
• schrodinger.application.matsci.montecarlo module
• schrodinger.application.matsci.msconst module
• schrodinger.application.matsci.msminimize module
• schrodinger.application.matsci.msprops module
• schrodinger.application.matsci.mstest module
• schrodinger.application.matsci.msutils module
• schrodinger.application.matsci.mswidgets module
• schrodinger.application.matsci.multiapp module
• schrodinger.application.matsci.optoelectronics module
• schrodinger.application.matsci.order_parameter_mod module
• schrodinger.application.matsci.packmol module
• schrodinger.application.matsci.parserutils module
• schrodinger.application.matsci.pbcutils module
• schrodinger.application.matsci.permittivity module
• schrodinger.application.matsci.plotwidgets module
• schrodinger.application.matsci.pmgutils module
• schrodinger.application.matsci.polymer module
• schrodinger.application.matsci.qualityslider module
• schrodinger.application.matsci.qubec_utils module
• schrodinger.application.matsci.rdpattern module
• schrodinger.application.matsci.rdpattern_gui module
• schrodinger.application.matsci.reaction_workflow_enum_utils module
• schrodinger.application.matsci.reaction_workflow_gui_utils module
• schrodinger.application.matsci.reaction_workflow_utils module
• schrodinger.application.matsci.reorder module
• schrodinger.application.matsci.reordergui module
• schrodinger.application.matsci.reportutils module
• schrodinger.application.matsci.rxn_channel module
• schrodinger.application.matsci.rxn_path module
• schrodinger.application.matsci.sculptcomplex module
• schrodinger.application.matsci.shapes module
• schrodinger.application.matsci.sliceplot module
• schrodinger.application.matsci.smartsutils module
• schrodinger.application.matsci.smartsutilsgui module
• schrodinger.application.matsci.species module
• schrodinger.application.matsci.speciesgui module
• schrodinger.application.matsci.spectra module
• schrodinger.application.matsci.stage_widgets module
• schrodinger.application.matsci.stress_strain module
• schrodinger.application.matsci.swap_fragments_utils module
• schrodinger.application.matsci.textlogger module
• schrodinger.application.matsci.typography module
• schrodinger.application.matsci.uq_utils module
• schrodinger.application.matsci.wfmanagement module
• schrodinger.application.matsci.xrd module
• schrodinger.application.matsci.yamlutils module
• schrodinger.application.matsci.zmutils module