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PROJECT / QUANTUM-ESPRESSO

Quantum ESPRESSO.

An open-source suite for electronic-structure calculations; this Hub bundle models the pinned PWscf regression inputs.

INTEGRATION External adapterHow SNT connectsSUPPORT IndependentUnofficialVALIDATION Settings parityWhat has been checked

On 2026-10-09, all 27 generated inputs matched pinned PWscf regression references under a semantic comparison; 36 project tests passed. A pinned pw.x build and si_scf smoke run completed on macOS. Scientific-result validation is not claimed.

Project guide ↗DIPL integration ↗Original code ↗
Local workflowsnt hub fetch quantum-espressosnt hub setup si_scfsnt hub buildsnt hub run --setup runs/si_scf
THE SCIENTIFIC CODE

About Quantum ESPRESSO.

Quantum ESPRESSO is a suite for electronic-structure calculations and materials modeling based on density-functional theory, plane waves, and pseudopotentials.

Why it belongs in the Hub

Its PWscf inputs combine namelists with species, atomic positions, cell geometry, and k-point cards. The 27 bundled cases let reusable DIPL schemas describe those recurring structures across SCF, NSCF, and bands calculations.

Explore Quantum ESPRESSO ↗
EVALUATED DIPL MODELS

Parameter references.

Generated with SNT's Brief++ reporter from the DIPL projects in this pinned Hub bundle. Each report shows effective values, units, descriptions, source history, and schema details for one example.

27REPORTS
EXAMPLE / SCFScfNative inputs onlyEXAMPLE / SCF 1Scf 1Native inputs onlyEXAMPLE / SCF 2Scf 2Native inputs onlyEXAMPLE / SCF ALLFRACScf AllfracNative inputs onlyEXAMPLE / SCF CGScf CgNative inputs onlyEXAMPLE / SCF CG GAMMAScf Cg GammaNative inputs onlyEXAMPLE / SCF DISK IOScf Disk IoNative inputs onlyEXAMPLE / SCF DISK IO 1Scf Disk Io 1Native inputs onlyEXAMPLE / SCF DISK IO 2Scf Disk Io 2Native inputs onlyEXAMPLE / SCF GAMMAScf GammaNative inputs onlyEXAMPLE / SCF GTHScf GthComplete setupEXAMPLE / SCF K0Scf K0Native inputs onlyEXAMPLE / SCF KAUTOScf KautoNative inputs onlyEXAMPLE / SCF KCRYSScf KcrysNative inputs onlyEXAMPLE / SCF MIXING BETAScf Mixing BetaNative inputs onlyEXAMPLE / SCF MIXING LOCALTFScf Mixing LocaltfNative inputs onlyEXAMPLE / SCF MIXING NDIMScf Mixing NdimNative inputs onlyEXAMPLE / SCF MIXING TFScf Mixing TfNative inputs onlyEXAMPLE / SCF NOFRACScf NofracNative inputs onlyEXAMPLE / SCF OCCScf OccNative inputs onlyEXAMPLE / SCF PARO GAMMAScf Paro GammaNative inputs onlyEXAMPLE / SCF PARO KScf Paro KNative inputs onlyEXAMPLE / SCF RMM GAMMAScf Rmm GammaNative inputs onlyEXAMPLE / SCF RMM KScf Rmm KNative inputs onlyEXAMPLE / SCF RMM PARO GAMMAScf Rmm Paro GammaNative inputs onlyEXAMPLE / SCF RMM PARO KScf Rmm Paro KNative inputs onlyEXAMPLE / SI SCFSi ScfComplete setup

These reports describe the bundled example values. A personal run with --override-file can have different values; inspect its environment.diph5 or generate a report from that snapshot. Quantum ESPRESSO source revision: 770a0b2d12928a67048e2f3da8d10d057e52179e.

This adapter records its resolved native mappings in each generated environment.diph5. The saved plan can be inspected and replayed without the original DIPL profile. Some projects still need their pinned source files for replay.