Karol M. Langner
Karol M. Langner
@gaursagar I don't think we need to validate anything. cclib already support loading the URLs, we just need to make sure the `ccget` script support it as well.
@gaursagar Could you make sure we have appropriate unit tests for this? Related to #54
As much as I love to write bash scripts, I would avoid writing tests in bash. And, why would we write tests in bash if we have Python at our...
Moving any logic that we can to a module would be great, since we could unit test that. Taking a second look at `ccget`, however, a substantial amount of code...
Moving to v1.5.4.
I'm going to move this to v1.7.2 now.
If there's a specific thing you'd like to see fast, like state energies or coefficients, I say go for it. I would, however, seprate MCSF and MRCI.
> https://github.com/Melisius/MCSCF-Output-Reader-For-Dalton just appeared on my GitHub front page. This is now one of my two near-term priorities (the other being QCJSON). Would you like to incorporate that code into...
At least one regression file was added so that RAS calcs can be parsed. See #634
Will review before v1.5.3.