vibeqc.PerfTracker

class vibeqc.PerfTracker(phases=<factory>, scf_iters=<factory>, memory_snapshots=<factory>, threads=1, t_start=<factory>)

Bases: object

Accumulator for per-phase wall/CPU timings, per-iteration SCF rows, and memory snapshots over the course of a calculation.

Constructed inside perf_log() and passed implicitly to every PerfScope opened in the same async-context (uses contextvars.ContextVar, so perf trackers do NOT leak across threads or asyncio tasks). Call sites that want to read the live tracker — to add a custom snapshot, for instance — use active_tracker().

Public attributes:

• phases — map phase_name → _PhaseStat; wall_s on each entry is the cumulative wall time across all calls.

• scf_iters — list of per-iteration dicts (energy / dE / grad / DIIS / wall_s); populated by SCF entry points wired into the progress logger.

• memory_snapshots — list of {label, rss_mb, t_s} taken at SCF transitions.

• threads — snapshot of the OpenMP thread count at tracker construction (used to compute parallelism = cpu_s / (wall_s × threads) per phase).

• t_start — perf_counter timestamp; phase rows report wall-time deltas relative to this anchor.

Parameters:

• phases (dict[str, _PhaseStat])

• scf_iters (list[dict[str, Any]])

• memory_snapshots (list[dict[str, Any]])

• threads (int)

• t_start (float)

__init__(phases=<factory>, scf_iters=<factory>, memory_snapshots=<factory>, threads=1, t_start=<factory>)

Parameters:

• phases (dict[str, _PhaseStat])

• scf_iters (list[dict[str, Any]])

• memory_snapshots (list[dict[str, Any]])

• threads (int)

• t_start (float)

Return type:

None

Methods

__init__([phases, scf_iters, ...])
add_scf_iter(**fields)	Record one SCF iteration.
add_scope(name, wall_s, cpu_s)
snapshot_memory(label)	Take a labeled RSS snapshot.

Attributes

threads
total_wall_s
phases
scf_iters
memory_snapshots
t_start

phases: dict[str, _PhaseStat]

scf_iters: list[dict[str, Any]]

memory_snapshots: list[dict[str, Any]]

threads: int = 1

t_start: float

add_scope(name, wall_s, cpu_s)

Parameters:

• name (str)

• wall_s (float)

• cpu_s (float)

Return type:

None

add_scf_iter(**fields)

Record one SCF iteration. Recognized keys: iter, energy, dE, grad, diis. Extra keys are kept verbatim in the row.

Parameters:

fields (Any)

Return type:

None

snapshot_memory(label)

Take a labeled RSS snapshot. label is what shows up in the report (typically "start_of_scf", "after_iter_5", "end_of_scf").

Parameters:

label (str)

Return type:

None

property total_wall_s: float