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Sylvain Prevost sent the following in November 2017 (subsequently lost and refound) regarding problems with this model. He believes there are two problems:
* In the python code:
concentration is r…
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golang-ci started from docker. v1.16.0
config:
```
# This file contains all available configuration options
# with their default values.
# options for analysis running
run:
# timeout for an…
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C++ does not provide a standard to access common occurring mathematical constants like pi, sqrt(2), e, and so on. It doesnt provide either a standard to access physical constants like acceleration of …
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In total scattering analysis (as well as other scientific areas) it is required to normalise a sample data set by the number of atoms in that sample. This issue will cover implementing an algorithm to…
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I'm searching for something that can handle slightly more complex units like representing avogadro's number [J/(mol K)] etc.
This would mean that these compound units aren't strongly typed anymore …
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So we can do something like:
```python
import openchemistry as oc
from avogadro import core, io
...
mol = Molecule()
conv = FileFormatManager()
conv.readString(mol, cjson, 'cjson')
oc.load(m…
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It would simplify some calculations to have a function like
\fp_to_tl:nn { fp expr. } { k }
where k evaluates to an integer < 16 and specifies the number of decimal places. At present, e.g. calcula…
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They are two different projects.
First it was just ```avogadro```, then they called the redesigned version ```avogadro2``` and it comes with a separate project called ```avogadro2-libs```. Different …
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### Bug Description
During mechanism generation, my RMG run comes to a screeching halt with the following behavior:
```
ResonanceError: Could not determine representative localized structures f…