add the CSX write support for DALTON #249
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| nocoeffs -- natural orbital coefficients (array[2]) | ||
| nooccnos -- natural orbital occupation numbers (array[1]) | ||
| optdone -- flags whether an optimization has converged (Boolean) | ||
| optstatus -- optimization status for each set of atomic coordinates (array[1]) | ||
| package -- name of the quantum chemistry package (string) |
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This is superfluous - use the logname attribute.
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The introduction of |
I think a lot of this would be cleared up by the creation of an input file parser. There might still be some metadata-type attributes that it wouldn't catch (such as |
Yes. We've been resistant to parsing/writing input files in the past, but I'm not opposed to it in principle. I think this is something we should plan for in a 2.x version, since it might involve some major changes to the API. In the meantime, @berquist, do you think an attribute gathering metadata would be appropriate? |
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I think it is a good idea to gather "package" and "version" into metadata, but "basisname" could be an attribute for convenience. If we are on the same page, I'll go ahead to modify the code according to it. |
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The trouble with basis set names is that they can mean different things in different programs. |
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I have generated the metadata attribute, which currently includes "package", "version", "theory", "basisname", "spintype" and "functional". |
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I like where this is going, but i think we really need to break this up further into three things:
In any case, pushing this back to v1.5 |
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After chatting with Bing, we decided to shoot for a v1.4.1 release as soon as we can get the CSX output support in master. We'll also include any other interesting bits that get in until then. |
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Note: I just noticed the earliest commits here are from before even v1.4, which means they might show up when someone uses that tag and break something. In case that happens we'll need to cherry-pick out those changes on a separate branch. |
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Closing as per @bwang2453 who will be separating issues into separate PRs. |
I know this is quite old, but has the CSX output support been integrated after all? I can not find this option in the most recent release. |
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@dln22 No, it was never merged. Only certain necessary pieces to support it were added. I think |
This commit will allow the cclib write out the CSX file so that it could be published on the chemical semantics portal.