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CHNOSZ

INFRA · APIS
Velocity0.0

Thermodynamic Calculations and Diagrams for Geochemistry

github.com/jedick/CHNOSZ ↗

A geochemistry thermodynamics engine that changed its units and its database schema in one release.

geochemistrythermodynamicsphase-diagramsr-packagereference-databasemineralogy
◆Current state
CHNOSZ computes thermodynamic properties and phase diagrams for geochemical systems, backed by OBIGT, its bundled thermodynamic database. It releases roughly once a year with a short highlights note pointing at a full changelog elsewhere. Since the 2.0.0 reset, work has been curation and communication: new species in OBIGT, a FAQ vignette, a rewritten introduction, and more readable diagram labels.
◆Where it's heading
2.0.0 was the structural break — Joules replacing calories as the default output of subcrt(), a required E_units column, a new model column, and the removal of a legacy scaling convention for heat-capacity coefficients. Everything since has built on that settled foundation rather than disturbing it. The direction of the last two releases is toward coverage of specific mineral systems, rare earths and uranyl among them, and toward making the package approachable, which suggests a maintainer courting new users rather than reworking the engine.
◆Prediction
The next release most likely continues OBIGT curation for particular element systems plus vignette work; the highlights format gives no signal of engine-level changes pending.

◆Recent moves

  1. 1y ago

    OBIGT gains rare earth and uranyl species; intro vignette rewritten

    Database curation plus presentation: rare earth element and uranyl complexes and minerals enter OBIGT, the introductory vignette is substantially rewritten, and chemical-variable labels drop the double subscripting that made formula coefficients hard to read. Content added to the existing schema, not a change to it.

    View source ↗
  2. 2y ago

    Mosaic diagrams accept grouped basis species as variables

    mosaic() can now use groups of basis species as diagram variables — total C, total S — rather than individual species, which is a genuine extension of what can be plotted. A FAQ vignette and one new mineral round out a modest annual release.

    View source ↗
  3. 3y ago

    Joules become the default and the OBIGT schema is rebuilt

    ⚡ SPARK

    The release that reset the package's foundations, and the reference point everything after it builds on. It changed the default units of the core calculation function and reshaped the OBIGT file format, which is why the two subsequent years have been pure curation on a stable base.

    View source ↗