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Hello,
when Gaussian is called with `iop(7/33=1)` it also return the transition dipole moment for the normal modes. Maybe cclib can include parsing? Currently I use my own parsing, the section for …
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Bernhard Brandl wrote:
> Please find attached the PIP design doc with review comments by Walter Jaffe.
>
> Walter is a retired professor at Leiden Observatory who was heavily involved in MIDI an…
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The Allotrope data model provides a semantic description of HDF5, and relation between binary HDF5 and RDF data (eg to the W3C Cube ontologies).
Has the working group studied the Allotrope approach…
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### Motivation
The current version of the workflow uses CP2K to calculate the vibrational modes and FTIR and Raman spectra of a material. Unfortunately, it does not allow this calculation to be res…
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The Multifile reader behaves differently for plain-text files of different file extensions. For example, .dat files are read assuming that different spectra are stored column-wise; whereas .csv files …
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Hi, I just report problematic named entities I found using `en_core_sci_sm`, to improve the model. Most of them contain unbalanced brackets.
```
(-2)-0-(+2
(-8
(= control values
(= controls
(=…
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Test-h2co has a warning at the end
MODE FREQ(CM**-1) SYMMETRY RED. MASS IR INTENS. RAMAN ACT. DEPOLARIZ.
1 86.452 B2 3.821881 0.672525 2.946837 0.750000
2 …
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### Details
merge multiple tables into one for the following tables and change paths to tags.
* 1-01-01, 1-01-02, 1-01-03, 1-01-04, 1-01-05 ==> 1-01-01, 1-01-08 or 1-01
* 1-01-6 and 1-01-7 will re…
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We'll need to eventually handle Doppler shifting an arbitrary color. We need:
- Code to turn a wavelength into an RGB value
- Code to turn an RGB value into a wavelength
The colors can be thrown into…
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https://royalsocietypublishing.org/doi/10.1098/rsta.2014.0333