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oss-slu / esp

MIT License
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23 collect sample input files #25

Closed mkalal6 closed 8 months ago

mkalal6 commented 8 months ago

At present our client's focus is working on 2 different files data i.e. ORCA and Gaussian. We have the software running for ORCA file data but it doesn't work on the Gaussian files data. We received the latest Gaussian files from Dr. McCulla and the latest ORCA files from Dr. McCulla's student Peter Maness. Dr. McCulla is fine with the files being uploaded in the open source since they are already published data. For this issue, the inputs directory has been created to contain the working and broken subdirectories. The broken subdirectory, since the software doesn't work for it, contains the 12 Gaussian files data that the client provided. The working subdirectory contains the new 8 ORCA files data.

rkarmuri commented 8 months ago

Looks good to me. All the files are segregated into working and broken sub-directories.