NWChemEx / NWChemEx/SCF

Objective 1

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#40 0 comments 0 reactions 0 assignees View on GitHub

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Dominant language
C++
Stars
1
Forks
2
Avg merge
2d 8h
Merged PRs (30d)
6

Description

We budgeted 6 months for this Objective.

Tasks:

  • Adding SIGMA to TENSORWRAPPER.
  • #33
  • #34
  • #35
  • #36
  • Demonstration of an end-to-end DFT-UQ run with the modified version
    of TENSORWRAPPER.
  • Any performance tuning necessary for a proof-of-concept application to a system containing 10 atoms.

Contributor guide

Open the contributing guide

First steps

  1. Read the whole issue, then the project's contributing guide.
  2. Comment on the issue to say you are picking it up — it saves two people doing the same work.
  3. Fork the repository and make your change on a branch.
  4. Open a pull request that references the issue number.

Research direction

Review issues #35 and #36 first to understand the remaining Objective 1 tasks. Then determine how to demonstrate an end-to-end DFT-UQ run with the modified TENSORWRAPPER and measure the performance of a proof-of-concept system containing 10 atoms. Done means the demonstration is reproducible and any required performance tuning is complete.

Written by the indexing model from the issue text.

Assessment

Tech stack
cpp
Domain
hpc
Issue type
Feature
Difficulty
5/5
Estimated time
Over a week
Activity status
Stale
Clarity
Needs clarification
Newbie friendliness
25/100

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