Code

Pbc attribute#34

Code

Merged

mjohnson541 merged 3 commits intomasterzadorlab/pynta:masterfrom pbc_attributezadorlab/pynta:pbc_attributeCopy head branch name to clipboardMar 22, 2024

+10-4

Commits

Commits on Mar 22, 2024

• Added pbc as instance attribute to allow flexibility for Pynta's use with various QC software

  

  tdprice-858

  committed
  5b7dee9

  Copy full SHA for 5b7dee9

• Add conditional statement within Pynta class to set PBC=(True,True,True) if using vasp software

  

  tdprice-858

  committed
  7cd4d9c

  Copy full SHA for 7cd4d9c

• Added pbc's as a instance attribute of Pynta. Fixed few places in code to make sure the pbc's match what the user sets as the input.

  

  tdprice-858

  committed
  ec91f83

  Copy full SHA for ec91f83