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Informations de base :
- Taille des atomes (en pm) (en face de Khi)
- Indication du type des atomes (gaz, liquide, solide...) (en face des masses molaires)
Informations Secondaires (affic…
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Windows 8.1
apm 0.137.0
npm 2.3.0
node 0.10.35
python 2.7.9
git 1.9.5.msysgit.0
visual studio 2013
```
C:\Users\Administrator\.atom\dev\apm>npm test
> atom-package-manager@0.139.0 test C:\Users\A…
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A.T. Gisbert, N. Piovella, G.R.M. Robb, D.G. McLellan
> We analyze the collective light scattering by cold atoms in free space of a pump laser beam possessing orbital angular momentum. We derive a …
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Hi,
I was going through the first tutorial, crystal_structure. When I run this command:
print "Stress tensor (Voigt notation eV/A^3):", cryst.get_stress()
## I get the following error:
ValueError …
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Running the code below prints `False`, but I would expect it to print `True`.
```py
import ase
from ase import build
import numpy as np
from rascal.representations import SphericalExpansi…
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**[Mistake of copy and paste of the code, show the third message for a correct presentation of the problem, sorry.]**
Hi,
Thanks for this usefull module.
When I have seen this page https://github.c…
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Dear developers, I was attempting to install the CPU implementation of lammps+MACE from https://mace-docs.readthedocs.io/en/latest/guide/lammps.html. This clones and proceeds with the "mace" branch of…
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Dear All,
When I perform a single point energy evaluation with Vina and AD4 force field (on a pose generated with ADFR), I am never able to obtain a perfect match with the energy terms for the end …
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Hi,
The model is currently working OK for me but I am just curious to know how the double letter atoms (like Cl and Br) are handled in encoding/decoding. I have looked at the one_hot_encoder module…
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I have the following grammar:
```
{
"RegExpID": "RE::",
"Style": {
"string": "string",
"this": "keyword",
"operator": "operator",
"regex": "string-2",
"atom": "atom"…