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See 3026637b51b205ae9fcc32188d226c9d3da3a1c6.
The reason we manipulate `sys.path` at all (I think) is because the main `test` directory isn't in `PYTHONPATH`, and we need the relative `test_data` i…
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or similar. From https://github.com/cclib/cclib/issues/258#issuecomment-312133479, see https://github.com/mcodev31/libmsym.
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When using a virtualenv, entering a directory that contains an `io` file or directory causes the Python interpreter to break. It may be due to my virtualenv line probing the interpreter for its versio…
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(created from cclib/cclib.github.io#4)
This is something to seriously consider when thinking about 2.x, if attributes become classes.
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Do we need to consider libm?
Julia Community has a open source separated libm, we can also use that for no-std version.
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The return value from the Psi4 energy interface always gives back the SCF energy values independent from the chosen method.
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If mappings are specified (in config) but invalid, CCLib currently just plays the guessing game, which can sometimes cause the wrong mappings to be selected (especially when ForgeGradle is used with t…
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Hi. I have a [XL2530-D01 module (based CC2530 F256)](https://www.amazon.co.uk/2-4GHz-CC2530F256-Wireless-Communication-Evaluation/dp/B00M9ZKMCA)
I connect the module to the Arduino as follows
![wi…
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Just a minor inconsistency: In the data.rst file, moments are listed as given in atomic units. while in the data_notes.rst the unit is listed as Debye. I think it should be [Debye/Å^L] in both places.…
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```python
In [1]: import cclib
In [2]: from cclib.parser import Gaussian
In [3]: p = Gaussian("scan_logs_xp/107273-1.log")
In [4]: ccdata = p.parse()
In [5]: len(ccdata.scancoords)
Out[5…