afsaneh khajeh Activity

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• 4 years ago

  afsaneh khajeh modified a comment on a wiki page

  Hi Dear Developers, I am trying to use your helpful code for processing and analyzing my bond-order results form lammps. I could run the "processing.py" for my "Eqbonds.reaxc" file and the "reac" file was generated, However in the next step during running "analyzing.py" I get the following warning several times: Open Babel Warning in OpenBabel::OBSmilesParser::InsertTetrahedralRef Warning: Overwriting previously set reference id. I could run both steps for the examples you provided, and there was...

• 4 years ago

  afsaneh khajeh posted a comment on a wiki page

  I am trying to use the CTY for the first time, when I am running it for the example file "bonds.tatb" it gives me the following error. I would appreciate it if you could please help me with that: Reading files ... !----------------------------------------------------------------------! ! Bond order files without work data ! !----------------------------------------------------------------------! bonds.tatb Processing files ... bonds.tatb reading all steps, staring at timestep 0, using 10000 bytes...

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