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peteboyd / lammps_interface

automatic generation of LAMMPS input files for molecular dynamics simulations of MOFs
MIT License
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CIF file format #16

Closed ruhil528 closed 5 years ago

ruhil528 commented 5 years ago

Hi Pete,

This might be a trivial request.

I ran your program with the CIF file I downloaded from CCDC website. It gave me this error message:

ruhil@DESKTOP-FG68KVR /cygdrive/d/lammps_interface$ python lammps_interface.py TEPGUS.cif Traceback (most recent call last): File "D:\lammps_interface\CIFIO.py", line 59, in read key, val = line.strip().split() ValueError: not enough values to unpack (expected 2, got 1)

During handling of the above exception, another exception occurred:

Traceback (most recent call last): File "lammps_interface.py", line 10, in cell, graph = from_CIF(options.cif_file) File "D:\lammps_interface\structure_data.py", line 1538, in from_CIF cifobj.read(cifname) File "D:\lammps_interface\CIFIO.py", line 61, in read key, val = line.strip().split()[:2] ValueError: not enough values to unpack (expected 2, got 1)

The CIF file is different from the one that you have in the test_structure dir. I have just started working with crystalline materials and CIFs. How did you generate the supercell CIF? Please let me know.

I thank you for putting your code out for the scientific community.

Ruhil