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MolSSI / QCEngine

Quantum chemistry program executor and IO standardizer (QCSchema).
https://molssi.github.io/QCEngine/
BSD 3-Clause "New" or "Revised" License
163 stars 78 forks source link

Added TeraChemFrontEndHarness. Refactored TeraChemPBSHarness share co… #353

Closed coltonbh closed 2 years ago

coltonbh commented 2 years ago

…de effectively with TeraChemFrontEndHarness.

Description

TeraChem's server mode has been extended to support file input/output alongside its protocol buffer interface. This allows more expressive put/get of large files to/from TeraChem via its API. The TeraChemFrontEndHarness captures this new functionality and will allow TeraChem to meet additional QCSchema specs (like returning stdout/stderror files, wavefunction data, etc.).

Since the TeraChemFrontEndHarness is an extension of the TeraChemPBSHarness the latter was refactored to more effectively reuse the shared code.

Changelog description

Added TeraChemFrontEndHarness.

Status

coltonbh commented 2 years ago

@loriab an additional harness for QCEngine. Not trying to create an absurd proliferation of TeraChem harnesses, but our interfaces to the program are evolving and I want to keep QCEngine up to date for use in our cloud compute infrastructure. I don't anticipate adding other harnesses ;P

codecov[bot] commented 2 years ago

Codecov Report

Merging #353 (8dd0927) into master (aeead6f) will increase coverage by 0.12%. The diff coverage is 82.85%.