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Change package setup to match modern convetions

Status: Open.

Task

#13 In uclchem/neuralpdr;

· suvayu opened on Jan 15, 2026

·  

v1.0 release

Gather extra datasets for the framework

Status: Open.

#11 In uclchem/neuralpdr;

· GijsVermarien opened on Jan 15, 2026

Migrate away from Neptune.ai

Status: Open.

#9 In uclchem/neuralpdr;

· GijsVermarien opened on Jan 8, 2026

A robust config system

good first issueGood for newcomersGood for newcomers

Status: Open.

#8 In uclchem/neuralpdr;

· suvayu opened on Jan 5, 2026

·  

v1.0 release

HPC integration via SLURM for hyperparameter optimisation

Status: Open.

#7 In uclchem/neuralpdr;

· suvayu opened on Jan 5, 2026

Compatibility with other native codes

trackingMeta issue for tracking other specific issuesMeta issue for tracking other specific issues

Status: Open.

#6 In uclchem/neuralpdr;

· suvayu opened on Jan 5, 2026

Provide a small number of pre-trained models

trainingAnything related to training modelsAnything related to training models

Status: Open.

#5 In uclchem/neuralpdr;

· suvayu opened on Jan 5, 2026

Flexible data loader

ioAnything related to I/O of datasetsAnything related to I/O of datasets

Status: Open.

#4 In uclchem/neuralpdr;

· suvayu opened on Jan 5, 2026

·  

v1.0 release

Training modes: full time-series or single time step predition

trainingAnything related to training modelsAnything related to training models

Status: Open.

#3 In uclchem/neuralpdr;

· suvayu opened on Jan 5, 2026

·  

v1.0 release

Improved training framework

trackingMeta issue for tracking other specific issuesMeta issue for tracking other specific issues

trainingAnything related to training modelsAnything related to training models

Status: Open.

#2 In uclchem/neuralpdr;

· suvayu opened on Jan 5, 2026

·  

v1.0 release

Release v1.0

trackingMeta issue for tracking other specific issuesMeta issue for tracking other specific issues

Status: Open.

#1 In uclchem/neuralpdr;

· suvayu opened on Jan 5, 2026

·  

v1.0 release