exalearn electrolyte-design issues

exalearn / electrolyte-design

Workflow tools for electrolyte design project

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issues

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Capture the HOMO and LUMO for molecules in database

#31 WardLT opened 2 years ago
0
Add support for multi-electron reduction

#30 WardLT opened 2 years ago
0
ai-components download error

#29 sunchengyu1111 closed 2 years ago
0
Do SchNet models for redox properties using the charged geometry work better?

#28 WardLT opened 2 years ago
0
Fix Swing Conda Environment

#27 WardLT closed 2 years ago
0
MPNN with Partial Charges as Features

#26 WardLT opened 2 years ago
0
Accept preprocessed dictionaries as inputs to `evaluate_mpnn`

#25 WardLT closed 2 years ago
1
ProxyStore Support in Multisite App

#24 gpauloski closed 2 years ago
1
Add in metadynamics for determining if analytes are stable

#23 WardLT opened 3 years ago
0
Use MPNN+GPR

#22 WardLT opened 3 years ago
0
Node-Parallel Training for Machine Learning Models

#21 WardLT opened 3 years ago
0
Switch to Using Intel Python and Tensorflow

#20 WardLT closed 2 years ago
1
Use Conda-Pack to Build Speed Worker Start

#19 WardLT opened 3 years ago
0
Value Server for Inference Tasks

#18 WardLT closed 3 years ago
2
Persistent Checkpoints Between Jobs

#17 WardLT closed 2 years ago
3
Lessen MOM Node Memory Usage

#16 WardLT closed 3 years ago
1
Understand why active learning gets worse with more data

#15 WardLT closed 3 years ago
7
Active learning concept: On-line calibration of the UQ intervals

#14 WardLT opened 3 years ago
1
Better control over Parsl creating workers

#13 WardLT opened 3 years ago
0
Running out of memory on MOM nodes

#12 WardLT closed 3 years ago
1
Remove "add_h" option

#11 WardLT closed 3 years ago
0
See if the build works with mamba

#10 WardLT closed 3 years ago
0
Support Conformers in our Databases

#9 WardLT opened 3 years ago
0
Use mamba for solving environment

#8 WardLT opened 3 years ago
0
Add MongoDB to test environment

#7 WardLT closed 3 years ago
0
Implement Persistent Database

#6 WardLT closed 3 years ago
1
Integrate combinatorial generation of molecules

#4 WardLT opened 4 years ago
2
Update to newer version of setup-miniconda

#3 WardLT closed 4 years ago
0
Only run tests in moldesign module

#2 WardLT closed 4 years ago
0
Only test one version of Python

#1 WardLT closed 4 years ago
0
Integrate with Active Learning Libraries

#5 WardLT opened 4 years ago
0