Setting up the ASE-CP-PAW Interface

The AseCppawManualConverter modul reads the cp-paw manual.tex located in src/Docs in the cp-paw repository

In [1]:
import sys
acPath = '/home/pmk/ase-cp-paw' # path to ase-cp-paw
sys.path.append(acPath)
import AseCppawManualConverter
manPath = '/home/pmk/cp-paw/src/Docs/' # path to cp-paw manual
dbPath = acPath + '/data/db/' # path of database, default is data/db

The manual is converted by the readManual function to a python dict object that is saved by default in the ase-cp-paw/data/db in the JSON format.

In [2]:
AseCppawManualConverter.readManual(manPath, dbPath)

!CONTROL
!STRUCTURE
!GCNTL
!WCNTL
!TCNTL
!DCNTL
!DPCNTL
!BCNTL
!PCNTL

The manual objects can be inspected in the AseCppawInputFiles module. The different input file types are named as keys according to the section in the manual.

In [3]:
import AseCppawInputFiles

inputFileDb = AseCppawInputFiles.inputFileDB
print(inputFileDb.keys())

dict_keys(['!CONTROL', '!WCNTL', '!DCNTL', '!STRUCTURE', '!DPCNTL', '!PCNTL', '!BCNTL', '!TCNTL', '!GCNTL'])

The branches are stored in a dict with the same hierarchical structure as in the manual.

In [ ]: