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Python Examples

Convert AMS Text Input or Run File to PLAMS Format¶

Downloads: Notebook | Script ?

Convert AMS text input settings to what you would type in a PLAMS script¶

inp = """
Task GeometryOptimization

GeometryOptimization
    MaxIterations 10000
    PretendConverged Yes
End

Engine ADF
    Basis
      Type DZP
    End
    XC
      GGA PBE
    End
    Solvation
      C-Mat Potential
      Charged Method=Conjugate-Gradient
      SCF Variational
      Solv Epsilon=78.4 Radius=1.4 Cav0=1.321 Cav1=0.0067639
      Surf Delley
    End
EndEngine
"""

from scm.utils.convert_run_to_plams import to_settings

print(to_settings(inp, [], {}))

s = Settings()
s.input.ams.Task = 'GeometryOptimization'
s.input.ADF = Settings()
s.input.ADF.Basis.Type = 'DZP'
s.input.ADF.Solvation["C-Mat"] = 'Potential'
s.input.ADF.Solvation.Charged = 'Method=Conjugate-Gradient'
s.input.ADF.Solvation.SCF = 'Variational'
s.input.ADF.Solvation.Solv = 'Epsilon=78.4 Radius=1.4 Cav0=1.321 Cav1=0.0067639'
s.input.ADF.Solvation.Surf = 'delley'
s.input.ADF.XC.GGA = 'PBE'
s.input.ams.GeometryOptimization.MaxIterations = '10000'
s.input.ams.GeometryOptimization.PretendConverged = 'True'
s.runscript.preamble_lines = []
s.runscript.postamble_lines = []

Convert AMS text input settings to a Settings object¶

from scm.plams import AMSJob

settings = AMSJob.from_input(inp).settings
print(f"{type(settings)=}")
print(settings)

type(settings)=<class 'scm.plams.core.settings.Settings'>
input:
      ADF:
          Basis:
                Type:   DZP
          Solvation:
                    C-Mat:  Potential
                    Charged:    Method=Conjugate-Gradient
                    SCF:    Variational
                    Solv:   Epsilon=78.4 Radius=1.4 Cav0=1.321 Cav1=0.0067639
                    Surf:   delley
          XC:
             GGA:   PBE
      ams:
          Task:     GeometryOptimization
on_status_change:   <empty Settings>

See also¶

Python Script¶

#!/usr/bin/env python
# coding: utf-8

# ## Convert AMS text input settings to what you would type in a PLAMS script

inp = """
Task GeometryOptimization

GeometryOptimization
    MaxIterations 10000
    PretendConverged Yes
End

Engine ADF
    Basis
      Type DZP
    End
    XC
      GGA PBE
    End
    Solvation
      C-Mat Potential
      Charged Method=Conjugate-Gradient
      SCF Variational
      Solv Epsilon=78.4 Radius=1.4 Cav0=1.321 Cav1=0.0067639
      Surf Delley
    End
EndEngine
"""


from scm.utils.convert_run_to_plams import to_settings

print(to_settings(inp, [], {}))


# ## Convert AMS text input settings to a Settings object

from scm.plams import AMSJob

settings = AMSJob.from_input(inp).settings
print(f"{type(settings)=}")
print(settings)