How to convert System or LabeledSystem to Gauss .gjf file #421
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Zhang-Zhiyuan-zzy
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I am attempting to convert a LAMMPS dump file to a .gjf file. I have obtained the (Labeled)System object using "lammps/dump". However, when I tried to convert the System to a .gjf file, I received an error message stating that it was unsupported ("unsupported 'gaussian/gjf'").
I installed the dpdata package from DeePMD-Kits using the offline method. The dpdata documentation does indicate the existence of 'gaussian/gjf', and the source code can be found on the official website. However, I could not find these codes in my installed dpdata package, such as in 'dpdata.plugins.gaussian' and 'dpdata.gaussian'. The two installed modules seem to support only the ability to read from and write to 'gaussian/log' files.
How can I install the complete dpdata package, including support for all conversions as per the source code? I have noticed that some dependencies, such as openbabel, are not installed in the deepmd-kits conda environment. Could this be the reason why the installation is incomplete?
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