Additional section in the README.md to ensure users use the appropriate command blocks#13
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pwnusmaximus wants to merge 1 commit intoORCAQuantumChemistry:mainfrom
Open
Additional section in the README.md to ensure users use the appropriate command blocks#13pwnusmaximus wants to merge 1 commit intoORCAQuantumChemistry:mainfrom
pwnusmaximus wants to merge 1 commit intoORCAQuantumChemistry:mainfrom
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Included a section on formatting to make it more clear for users how to use command input files.
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Included a section on formatting to make it more clear for users how to use command input files.
I updated a section in the README.md to let users know that a Compound ORCA input file can be any extension. I've seen on the net examples with both .inp and .cmp but it's never stated explicitly that these don't really matter. A user could use any extension. But for convention we use .inp for single jobs and .cmp for compound jobs.
Additionally I added a section that instructs a user that the
%compoundblock needs to be above any variables, and that the%maxcoreand%pal nprocsharedblocks need to be above the%compoundblock. I was unable to get the example .cmp files to work on any of my clusters or local machine without these blocks being present in that order.As written the examples do not run.
This additional part of the README should be helpful to users.