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Added handler for XYZ files and added properties
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@seamm seamm released this 24 Jan 20:49
· 42 commits to main since this release
2023.1.24
68c17e5
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  • Added a custom handler for XYZ files to cope with some of the variant formats. (Resolves #39)
    • Supports files with no atom count on the first line
    • Supports the variant used in the Minnesota Solubility database, which has 3 header lines.
  • Add capability to store properties into the database for formats such as MOPAC and SDF that can handle properties. Also can output the properties when writing the files.
  • Fixed bugs if the system name or configuration name is not a string, but rather a number.
  • Moved documentation to new style (Resolves #40)
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