Add ShengBTE IO Functions #1518
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pymatgen/io/shengbte.py
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| self.file_writer_helper_func(new_dict, filename=filename) | ||
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| def main(): |
pymatgen/io/shengbte.py
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| __date__ = "June 27, 2019" | ||
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| class ShengBTE_CONTROL_IO: |
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Firstly, rename this to Control. The fact that it is in the shengbte module means you don't need the shengbte part. Also, we only capitalise the first letter of each word in classes.
I think this could be better written as a class which:
- Takes several dictionaries in the constructor. One for each section of the file: e.g., flags, parameters, crystal, etc. The constructor then sets the defaults if they are required.
- Has a static
from_filemethod. Which just takes a file path as input. - Has a static
from_dictmethod, which takes a fully formatted nested dictionary as input. - Has a (not static)
to_filemethod, which writes the file and takes a file path as input and writes the settings by accessing them throughself.
pymatgen/io/shengbte.py
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| del sdict['parameters']['t_step'] | ||
| return sdict | ||
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| def file_writer_helper_func(self, dict, filename): |
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I'm a bit confused, can you not just use the f90ml writing methods instead of doing all of this?
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I tried using the f90ml writing methods but it returned a format of namelists that ShengBTE couldn't read
pymatgen/io/shengbte.py
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| params_dict = sdict['parameters'] | ||
| flags_dict = sdict['flags'] | ||
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| return cls(alloc_dict, crystal_dict, params_dict, flags_dict) |
pymatgen/io/shengbte.py
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| except: | ||
| flags_dict = {} | ||
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| return cls(alloc_dict, crystal_dict, params_dict, flags_dict) |
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Quick note. Any factory functions should be class methods. This ensures that if you just inherit from them the factory function generates the inherited class. |
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@mkhorton This PR is no longer WIP. |
pymatgen/io/shengbte.py
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| if param not in self.as_dict(): | ||
| warnings.warn( | ||
| "Required parameter '{}' not specified!".format(param)) | ||
| raise AttributeError("param {} not specified".format(param)) |
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Remove this line. We already give a warning. If a user wants to make an invalid ShengBTE input file they should be able to.
pymatgen/io/shengbte.py
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| class Control(dict, MSONable): | ||
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pymatgen/io/shengbte.py
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| """ | ||
| return cls(**sdict) | ||
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| def to_file(self, filename): |
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Can you set the filename default to "CONTROL"
Summary
@utf
Initial commit for interfacing Pymatgen with ShengBTE. More features will be added later.
ShengBTE is a software package for solving the Boltzmann Transport Equation for phonons. It is capable of using 2nd and 3rd order interatomic force constants to calculate lattice thermal conductivities of bulk crystalline solids and nanowires. Full details can be found at the following link: https://doi.org/10.1016/j.cpc.2014.02.015
Added an IO for reading/writing/updating ShengBTE CONTROL files with Python dictionaries.
Additional dependencies introduced (if any)
'f90nml' for reading FORTRAN namelists used as input for running ShengBTE.