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Hello colleagues,
I would like to ask you for having better format for DTELs.
I can see that tables and structures already have nice plain/text format. But in case of DTEL, ugly XML provided ins…
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Dear Zihan,
I am testing your software since we wold like to use an in-house made database on specific reactions which are not covered by USPTO database.
However, before to test our dataset we dec…
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Dear devs.
I use a simple script for calculating nmr shieldings:
# xyzin="propanol-g_opt1.xyz" # running
xyzin ="clprop1-g_opt1.xyz"
logfile="nmrtest2.log"
import pyscf
# from pyscf impo…
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I am running a molecular dynamics simulation of a single polymer chain in water. I want to calculate the solvent accessible surface area of the polymer over the course of the simulation.
Per the e…
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[Enter steps to reproduce:]
1. ...
2. ...
**Atom**: 1.53.0 x64
**Electron**: 6.1.12
**OS**: Microsoft Windows 10 Home Single Language
**Thrown From**: [atom-beautify](https://github.com/Glav…
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[Enter steps to reproduce:]
1. ...
2. ...
**Atom**: 1.55.0 x64
**Electron**: 6.1.12
**OS**: Unknown Windows version
**Thrown From**: [atom-beautify](https://github.com/Glavin001/atom-beautif…
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[Enter steps to reproduce:]
1. ...
2. ...
**Atom**: 1.58.0 x64
**Electron**: 9.4.4
**OS**: Microsoft Windows 10 Pro
**Thrown From**: [atom-beautify](https://github.com/Glavin001/atom-beautif…
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## Bug Description
I am trying to use `torch_tensorrt.dynamo.compile()` to AOT compile the UNet portion of a `StableDiffusionPipeline` from the diffusers library (version 0.30.2). I am able to expor…
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```
from flowermd.base import Molecule
from flowermd.base import Pack
from flowermd.library.forcefields import FF_from_file
import unyt
p3ht = Molecule(num_mols=20, smiles="CCCCCCc1ccsc1")
sys…
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So, recently (I'm not really _that sure_ that's recently, but anyway) I've been unable to reliably update my README on atom.io/package. Yes, it sometimes work, but sometimes don't, the images get all …