Prototype implementation of reading from Molpro XML #231
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…energies - Add read_result_xml() method to parse Molpro XML output with 12 decimal places of precision (vs ~8 in text output) - Refactor read_result() to prefer XML when available, fallback to text - Update number_output() to also copy XML files for trajectory storage Molpro outputs XML by default, so no input modification is needed.
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I have asked Claude Code to implement reading Molpro XMLs instead of the output files.
While this is not extensively tested, so far it seems to work, and in fact solves the issues reported in #230
You will probably want to rewrite this in your own style, but for reference here is what Claude Code (Opus 4.5) generated,