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This feature is being currnetly discussed on the dev mailing list (starting with http://sourceforge.net/p/cclib/mailman/message/32711027/). It would require some rethinking of how cclib handles files …
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Things to add...
- [x] Parse molecule data from ePS file.
- [x] Display and plot.
- [ ] More sophisticated data handling... with comp chem libraries?
- [ ] Read electronic structure file & plot.
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because only you have permission to push to Docker Hub. We should have the push only happen on merge.
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[ccwrite_fails.txt](https://github.com/cclib/cclib/files/996040/ccwrite_fails.txt)
`ccwrite` is failing to write `cjson` for a number of test files due to various different reasons (listed in the a…
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Reading https://github.com/cclib/cclib/pull/298, I realized there aren't any conventions that I know of for what cclib does in the case of ROHF calculations. Is this true?
These are results for DVB c…
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Hi, the current ORCA parser (and possibly other parsers) has implemented parsing of a lot of data that is extra to what is exposed by the cclib interface. An example of this is the CASSCF data that is…
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we should find a way to have setup.py verify if STARE is installed and what version it is on.
So far, we have ```pystare.stare_version()```, but of course that is only available after the installatio…
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When using:
```
(library
(name foo)
(modules foo)
(flags -cclib -I%{lib:foo:bar})
```
I’ve got:
```
Error: %{lib:..} isn't allowed in this position
```
However it works if I we …
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This is branched from #281, which was supposed to expand the standard cclib test suite to include anharmonic frequency calculations and constrained scan calculations.
Some points:
* We'll want to …
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The following input z-matrix
```
%coords
ctyp internal
charge 0
mult 1
pardef
royl=1.4;
row=2.501;
roh=0.968;
aoh=126.6;
oylMDA=0.
end
coords
C 0 0 0 0.000000 0.00000…