dmorse / pscfpp

Polymer Self-Consistent Field Theory (C++/CUDA version)
https://pscf-home.cems.umn.edu
GNU General Public License v3.0
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param, thermo and state python modules updated #120

Closed yingzheng0204 closed 1 year ago

yingzheng0204 commented 1 year ago

param module: The base class Element was deleted since we want to make the Composite object constructor have a similar format as the one for the Thermo object while calling. Therefore, the arguments of constructors for different element classes were updated as well. The parent variable for each type of element was deleted too because it did nothing in the code except store the parent Composite. It can be added back quickly if you really want all the element objects to store their parents.

thermo module: This is the module for parsing only the thermo data file starting with the fHelmholtz value. Please refer to the documentation for more details about this module.

state module: This is the module for parsing the output data file after simulations that contains both the param and thermo parts. Please refer to the documentation of it for more details.

In this pull request, the source code for thermo data file output and data file output was fixed to have the same format of output for all types of simulations.