-
Project Lead: pvanheus
Mentor: mesfind, rgaiacs
Welcome to OLS-2! This issue will be used to track your project and progress during the program. Please use this checklist over the next few…
-
@article{KIM20152904,
title = {Uncertainty quantification of ion chemistry in lean and stoichiometric homogenous mixtures of methane, oxygen, and argon},
journal = {Combustion and Flame},
volume = …
-
The purpose of this issue is to suggest building a "component" for auto_martini (dubbed `mmic_ffpa_autom`) that makes it part of the [MMIC](https://mm-portal.netlify.app/mmic) ecosystem [MolSSI](http:…
-
## Issue
The current interleaved communication routines in OpenSHMEM (`shmem_iput/iget`) transfer single element chunks that are a fixed stride apart (source and destination can have different stri…
-
(Links below will open the PDF with the Google Docs viewer. Default GitHub behavior would be to download the file instead.)
**Article file diff**, using `latexdiff`
[revised_manuscript_marked_up.…
-
I have some questions about external CKWYP.
In your codes, (ISAT-CK7-Cantera / ISAT / cklib_ext_stub /)
cklib_ext_stub.f , temphz_stub.f90 are used to make libck_ext.a, libck_ext.so.
you've added…
-
As discussed on the dev mailing list, we should have a method that calculates all possible distances, angles, dihedrals, etc.
Possibly useful references:
* https://github.com/CrawfordGroup/Program…
-
This bug is in the latest released version of DeepChem (2.8.0).
The ExponentialDecay learning rate scheduler is mis-implemented in the code for TensorFlow. The platform-specific learning rate sched…
-
Hi,
I am experimenting a problem with a ligand downloaded from Zinc15 that have been converted to pdbqt.
The problem is the following:
$ vina-gpu+ --config ./docking_conf_1.txt
#############…
-
# 🚀 Feature Request
The function `optimize_acqf_mixed` in botorch/optim/optimize.py currently runs a sequential greedy optimization for q>1. Because of this, the function cannot consider inter-para…