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msg-byu / enumlib

Derivative structure enumeration library
MIT License
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Added 'conf_id' counter to the config writing function #86

Closed haydensoliver closed 5 years ago

haydensoliver commented 5 years ago

Added in a counter to _write_config() function that updates the conf_id tag, giving each of the structures in the .cfg file a unique ID. This simplifies sorting, tracking, and editing of the structures after the enumeration is complete.

Previously, the conf_id tag was set to take the first part of the title, which ends up being the chemical symbol of the first species listed in the file.

haydensoliver commented 5 years ago

I realized that my additions are not very flexible. For example, they will create a unique ID for every structure in a single parent lattice type output. However, if you include multiple parent lattice types then it will repeat those counts, leaving non-unique IDs between those sets.

haydensoliver commented 5 years ago

I will continue development on this addition to make sure that it works predictably.