Driver | Contributors | Stakeholder |
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Objective | Management of QC submissions and data retrieval |
Due date | |
Key outcomes |
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Status |
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Revision | 2021.09.22-0 |
This document revision applies to Q4 2021 - Q3 2022.
The QCArchive (QCA) resource is the central data system for all quantum chemistry calculations required by the Open Force Field Initiative. Over the past two years, many high-quality datasets have been generated and stored in QCA, with subsequent use as the basis for forcefield fitting and benchmarking.
Our aim in fulfilling the items within scope is to enable the continued usefulness of QCA for OpenFF fitting, benchmarking, and exploratory science. All effort we expend on improving the speed and ease of QCA use is tied directly to this aim.
Where possible, OpenFF will work to develop as much of the functionality required into QCArchive components directly.
High priority:
STANDARDSv3 implementation
will require components specific to OpenFF usage in openff-qcsubmit
will almost certainly require functionality in QCFractal to support persistent state needs of STANDARDSv3 that can’t currently be represented in data models
2D torsiondrive support (ensure it works as advertised; effort available to address)
Nice to have:
Frozen QCArchive datasets with DOI minting
Substructure search middleware / webserver.
New infrastructure to cache/store search results for combining entries by molecule
Maybe combine efforts with the benchmarking dashboard for traversing data efficiently
Support common cheminformatics queries
Help port Psi4 to conda-forge
We have reached out, LB has enumerated some of the issues:
Collection that supports chained operations
cheap optimization, expensive optimization
QM then MM
QM then Hessian point calculation
etc.
Officially-supported way to build the ESP from the wavefunction in psi4
that can then be used for e.g. optimizations as the initial guess
need support for passing in and out of psi4
Low priority:
Uncategorized:
Ability to run QM/MM hybrid models in QCEngine and QCArchive
Create new versions of old datasets as demanded by users compliant with STANDARDSv3
Plot out milestones and deadlines using the table below. Put each milestone on its own row, @mention milestone owners, and type /date to quickly add deadlines.
Milestone | Owner | Deadline | Status |
---|---|---|---|
e.g., Finalize designs for v1 | |||
Add links to relevant research and any other key documents
Things we already know we want from experience,
current operational needs
STANDARDSv3
in-server, policy-based error cycling
2D torsiondrive support
(ensure it works as advertised;
effort available to address)
Aspirational needs, future needs
check that ESP needs are being met
ask Simon Boothroyd what needs may exist for Rosemary
Grant aims
can leave AI/ML needs to MolSSI to fulfill
person we hire should plan to do software engineering in service to openff-qcsubmit