Calculation Status.md

iprPy Calculation Status

This is a list of the implemented calculations and the status of the associated scripts and documentation.

bain_transformation_map

• script: Needs updated (last update version 0.6-0.7?)
• workflow: Not implemented
• docs: Missing
• Notebook: Missing

bond_angle_scan

• script: Current
• workflow: Current
• docs: Current
• Notebook: Current

crystal_space_group

• script: Current
• workflow: Current
• docs: Current
• Notebook: Current

diatom_scan

• script: Current
• workflow: Current
• docs: Current
• Notebook: Current

dislocation_monopole

• script: Current
• workflow: Current
• docs: Current
• Notebook: Current

dislocation_monopole_crss

• script: Incomplete: needs updating and testing
• workflow: Not implemented
• docs: Missing
• Notebook: Missing

dislocation_periodic_array

• script: Current
• workflow: Current
• docs: Current
• Notebook: Current

dislocation_periodic_array_stress

• script: Incomplete: needs updating and testing
• workflow: Not implemented
• docs: Missing
• Notebook: Missing

dislocation_SDVPN

• script: Current
• workflow: Not implemented (needs gamma surfaces and elastic constants)
• docs: Current
• Notebook: Current

dislocation_SDVPN_stress

• script: Incomplete: needs updating and testing
• workflow: Not implemented
• docs: Missing
• Notebook: Missing

dislocation_vacancy

• script: Needs updating
• workflow: Not implemented
• docs: Missing
• Notebook: Missing

E_vs_r_scan

• script: Current
• workflow: Current
• docs: Current
• Notebook: Current

elastic_constants_dynamic

• script: Current
• workflow: Not implemented - needs relaxations at T
• docs: Current
• Notebook: Current

elastic_constants_static

• script: Current
• workflow: Current
• docs: Current
• Notebook: Current

energy_check

• script: Current
• workflow: Not implemented - only verifies a structure's energy
• docs: Current
• Notebook: Current

free_energy

• script: Current
• workflow: Temporary Notebook in "IPR workflow"
• docs: Incomplete
• Notebook: Missing

free_energy_liquid

• script: Current
• workflow: Temporary Notebook in "IPR workflow"
• docs: Incomplete
• Notebook: Missing

grain_boundary_bcc

• script: Needs updated (last update version 0.6-0.7?)
• workflow: Not implemented
• docs: Missing
• Notebook: Missing

grain_boundary_search

• script: Unfinished
• workflow: Not implemented
• docs: Missing
• Notebook: Missing

isolated_atom

• script: Current
• workflow: Current
• docs: Current
• Notebook: Current

phonon

• script: Current
• workflow: Current
• docs: Current
• Notebook: Current

point_defect_diffusion

• script: Current
• workflow: Not implemented (needs temperature relaxations)
• docs: Current
• Notebook: Current

point_defect_mobility

• script: Current
• workflow: Current
• docs: Current
• Notebook: Current

point_defect_static

• script: Current
• workflow: Current
• docs: Current
• Notebook: Current

relax_box

• script: Current
• workflow: Current
• docs: Current
• Notebook: Current

relax_dynamic

• script: Current
• workflow: Current
• docs: Current
• Notebook: Current

relax_liquid

• script: Current
• workflow: In progress
• docs: Current
• Notebook: Current

relax_static

• script: Current
• workflow: Current
• docs: Current
• Notebook: Current

stacking_fault_map_2D

• script: Current
• workflow: Current
• docs: Current
• Notebook: Current

stacking_fault_static

• script: Current
• workflow: Not implemented (redundant)
• docs: Current
• Notebook: Current

surface_energy_static

• script: Current
• workflow: Current
• docs: Current
• Notebook: Current