Controlling the creation of xml-sidecar files

[tibo...@gmail.com]

Dear Molpro users and developers,

Recent versions of Molpro (sometime after 2025.1) have started to create these .xml-sidecar files. These are scarcely documented in the manual, but I have gathered that they are intended for use with gmolpro, for the visualization of orbitals.

My question is, can the creation of these .xml-sidecar files be disabled if they are not wanted? They can grow to a considerable size, and on a test calculation I have just ran make up ~50% of the disk space usage of the output files. We run tens of thousands of single points, so even relatively modestly sized files can quickly add up in storage consumption.

Best regards,

Tibor Győri

[peterso...@gmail.com]

Hi Tibor,

molpro --no-xml-output

best regards,   -Kirk

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[tibo...@gmail.com]

Dear Kirk,

Thank you, that does prevent the creation of both the .xml and .xml-sidecar files.

I searched for that option in the manual, and found the --no-xml-orbdump option, which keeps the creation of the basic XML file like previous Molpro versions, but without the sidecar.

Best regards,

Tibor

[peterso...@gmail.com]

Dear Tibor,

I don’t get any .xml files at all when I use that option, which is my preference.

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