Is there a utility that can be used to display the contents of the archive file?
Right now your options are:
- Use IQmol on Windows or macOS to visualize certain quantities, where it should be equivalent to a formatted checkpoint file.
- The actual file itself is an HDF5 file. The fastest way to see all the data inside with a GUI is to use HDFView, a free program that lets you navigate the hierarchy inside the file like a directory tree:
where clicking “Show Data with Options” brings up the spreadsheet on the right. You might need to change the file extension toh5in order to open a file using their picker. - If you are comfortable using the command line and have HDF5 utilities installed,
h5dumpcan do the same, with flags for filtering which datasets or groups you want to view. This is just a snippet:
- If you want to write code, the Python package
h5pyis the best way to read HDF5 files.
In the future there will be a Python package that provides a more chemistry-oriented interface for analysis than h5py. A problem with looking at the file directly is that the layout of data might be subject to change.
Eric, Excellent! Thank you very much.