pymolresponse

Molecular frequency-dependent response properties for arbitrary operators.

For documentation, go to https://berquist.github.io/pymolresponse/.

Currently, the goal is to provide:

a pedagogical example of a working molecular orbital response program as an almost direct translation from equations to code,
an implementation that gives “exact” results for testing, and
an example of testing and documenting scientific code using modern software development tools.

Installation

To set up a conda environment with all dependencies for running, testing, and building the documentation, look under devtools.

Requirements

Python >= 3.9 (because of type annotations)
pyscf
Psi4

Testing

just test

Caveats

RHF and UHF references only; no ROHF yet.
Hartree-Fock and DFT only; no post-HF methods yet.
Real orbitals only; no complex or generalized orbitals yet.
Because the dimensioning of all arrays is based around the ov/vo space, methods that have non-zero contributions from the oo space (specifically derivatives of GIAOs/London orbitals w.r.t. the B-field) are not…

score = signal / reach signal = 0.25·commit_velocity // commits in last 90 days (cap 30) + 0.20·contributor_work // unique authors × velocity (cap 100) + 0.20·issue_resolution // closed ÷ total issues + 0.20·fork_ratio // forks ÷ stars (proxy for real usage) + 0.10·release_cadence // releases in 90 days (cap 3) + age_bonus // +0 to +0.30 after 6 months + homepage_bonus // +0.05 if homepage is set reach = log₁₀(stars + watchers + 10)█

health = 0.35·recency // days since last commit (90d decay) + 0.25·cadence // commit rhythm consistency + 0.20·issue_health // closed ÷ total issues + 0.20·pr_health // merged ÷ total PRs█

Healthy 80 – 100 active, responsive, regular releases Stable 60 – 79 maintained, steady, no alarms Quiet 40 – 59 slowing down — watch this one At Risk 0 – 39 going dark · candidate for rescue█

solo_builder one person holds > 80% of commits (last 180d) needs_contributors has open "help wanted" or "good first issue" labels hidden_gem < 100 stars · active in last 3 months · documented legacy_hero repo > 5 years old · committed this year fork_magnet forks/stars > 0.5 · used as template or dependency release_machine 5+ releases in the last 90 days under_pressure > 10 open issues · ≤ 2 contributors · health ≥ 60 community_watch watchers > stars · devs tracking before the public community_hub GitHub Discussions enabled · > 20 discussions funded maintainer has active funding channel█