gliquid 0.3.0__tar.gz → 0.3.2__tar.gz

{gliquid-0.3.0 → gliquid-0.3.2}/.githooks/pre-commit

@@ -1,13 +1,7 @@
 #!/bin/sh
-# ruff format gate for staged Python, over the same three paths the CI lint job checks.
-#
-# Reformats the staged files and re-stages them, so the commit records formatted code. A file
-# with unstaged changes alongside its staged ones is left alone and the commit aborts: `git add`
-# on a partially staged file would sweep the unstaged hunks into the commit too.
-#
-# Activate:   git config core.hooksPath .githooks
-# Skip once:  git commit --no-verify
-# `ruff check` is not run here; the CI lint job runs it and fails on any finding.
+# ruff format for staged Python under src/gliquid and tests/, re-staged after formatting.
+# A file that also has unstaged changes aborts the commit instead of being re-staged.
+# Activate: git config core.hooksPath .githooks. `ruff check` runs in CI, not here.
 
 ruff_bin=""
 if [ -n "$GLIQUID_RUFF" ] && [ -x "$GLIQUID_RUFF" ]; then
@@ -31,7 +25,7 @@ run_ruff() {
 }
 
 staged=$(git diff --cached --name-only --diff-filter=ACM \
-         | grep -E '^(src/gliquid|tests|tests_internal)/.*\.py$')
+         | grep -E '^(src/gliquid|tests)/.*\.py$')
 [ -n "$staged" ] || exit 0
 
 unstaged=$(git diff --name-only)

{gliquid-0.3.0 → gliquid-0.3.2}/.github/workflows/release.yml

@@ -6,11 +6,7 @@ on:
   push:
     tags: ['v*']
 
-# No API token appears anywhere in this file, by design. Both publish jobs use PyPI Trusted
-# Publishing (OIDC): GitHub mints a short-lived identity token at job runtime from
-# `permissions: id-token: write`, and the index trusts this repository + workflow + GitHub
-# environment. The token-based alternative (a stored __token__ password) is deliberately not
-# used -- a leaked long-lived token is exactly what Trusted Publishing removes.
+# No API token: both publish jobs use PyPI Trusted Publishing (OIDC via id-token: write).
 permissions:
   contents: read
 
@@ -22,11 +18,7 @@ jobs:
     steps:
       - uses: actions/checkout@v4
         with:
-          # NOT optional, and the single most dangerous thing to get wrong in this file.
-          # hatch-vcs reads the version from git tags; the default shallow clone has none.
-          # The build would NOT fail -- it would silently emit the pyproject
-          # fallback-version (0.0.0) and publish it. That fallback is 0.0.0 rather than the
-          # release version precisely so this failure is visible in the artifact name.
+          # Required: without tags hatch-vcs silently builds and publishes version 0.0.0.
           fetch-depth: 0
 
       - name: Set up Python
@@ -46,8 +38,7 @@ jobs:
         run: twine check dist/*
 
       - name: Show built version
-        # Cheap tripwire for the fetch-depth failure above: a 0.0.0 filename here means the
-        # tag was not visible to hatch-vcs, and nothing downstream should be released.
+        # A 0.0.0 filename means the build missed the tag: release nothing.
         run: ls -l dist/
 
       - name: Upload distributions
@@ -76,19 +67,14 @@ jobs:
         uses: pypa/gh-action-pypi-publish@release/v1
         with:
           repository-url: https://test.pypi.org/legacy/
+          skip-existing: true
 
   pypi:
     name: Publish to PyPI
     needs: [testpypi]
     runs-on: ubuntu-latest
 
-    # LOAD-BEARING, NOT DECORATION. The `pypi` GitHub environment carries a
-    # required-reviewer protection rule, configured in the repository settings UI and not
-    # expressible in this file. That rule is the entire reason "TestPyPI first, then PyPI"
-    # is real rather than aspirational: the run pauses here until a maintainer has looked at
-    # what TestPyPI accepted and approves the deployment. Removing this line -- or deleting
-    # the environment because it "looks empty" -- turns an irreversible publish into an
-    # unattended one. PyPI cannot un-publish a version.
+    # Required: the `pypi` environment's reviewer rule pauses the run before PyPI. Do not remove.
     environment: pypi
     permissions:
       id-token: write  # OIDC identity for Trusted Publishing; see the note at the top

{gliquid-0.3.0 → gliquid-0.3.2}/.github/workflows/tests.yml

@@ -1,8 +1,6 @@
 name: Run Tests
 
-# Every branch, not just main. This workflow previously triggered on main only, while the
-# code being released lived ~90 commits ahead of it -- so it had never actually run against
-# the package it guards.
+# Every branch, and pull requests into main.
 on:
   push:
     branches: ['**']
@@ -28,10 +26,7 @@ jobs:
     steps:
       - uses: actions/checkout@v4
         with:
-          # NOT optional. hatch-vcs derives the version from the git tag, and the default
-          # shallow clone fetches none. Getting this wrong does not fail the checkout -- it
-          # silently produces the pyproject fallback-version (0.0.0), which is why that
-          # fallback is deliberately not the release version.
+          # Required: without tags hatch-vcs silently builds version 0.0.0.
           fetch-depth: 0
 
       - name: Set up Python
@@ -49,16 +44,15 @@ jobs:
             ${{ runner.os }}-pip-
 
       - name: Install package and test extra
-        # Install the declared extra rather than a bare `pip install pytest`, so CI
-        # exercises the same dependency set a contributor gets from CONTRIBUTING.md.
+        # The test extra, as CONTRIBUTING.md installs it.
         run: |
           python -m pip install --upgrade pip
           pip install -e '.[test]'
 
       - name: Run cached tests
-        # Both tiers, in parallel. The live Materials Project fetches are deselected by marker;
-        # the API job below runs the one in tests_internal.
-        run: pytest tests tests_internal -n auto --dist worksteal -m "not needs_network" --tb=short --durations=25
+        # In parallel. The live Materials Project fetches are deselected by marker; the API
+        # job below runs them.
+        run: pytest tests -n auto --dist worksteal -m "not needs_network" --tb=short --durations=25
 
   test-api:
     name: API Tests
@@ -95,7 +89,7 @@ jobs:
       - name: Run API tests
         env:
           NEW_MP_API_KEY: ${{ secrets.NEW_MP_API_KEY }}
-        run: pytest tests_internal/test_dft_data_loading.py -v --tb=short
+        run: pytest tests/test_dft_data_loading.py -v --tb=short
 
   lint:
     name: Lint and Format
@@ -117,7 +111,7 @@ jobs:
           pip install -e '.[test]'
 
       - name: Ruff lint
-        run: ruff check src/gliquid tests tests_internal
+        run: ruff check src/gliquid tests
 
       - name: Ruff format check
-        run: ruff format --check src/gliquid tests tests_internal
+        run: ruff format --check src/gliquid tests

gliquid-0.3.2/.gitignore

@@ -0,0 +1,42 @@
+notebooks/constraint_comparison.ipynb
+notebooks/_executed/
+
+# tox / compat testing
+.tox/
+compat-test-phase1.log
+
+# pytest-testmon's record
+.testmondata*
+
+# Python build / cache / packaging artifacts
+__pycache__/
+*.py[cod]
+build/
+*.egg-info/
+# Written by the hatch-vcs build hook.
+src/gliquid/_version.py
+
+# Logs
+*.log
+
+# Reagent knowledge-graph database (local only)
+.reagent/
+
+# Editor/IDE local config
+.vscode/
+
+# Local config. Keep tox.ini and requirements/ tracked: the compat matrix needs them.
+.claude/
+CONTEXT.md
+# Path-anchored: rename these with the cache directory, or fetched files start being tracked.
+cache/fit_results_cache_*
+figures/benchmark_*/
+# Newly fetched DFT caches; the tracked fixture set is unaffected.
+cache/*_ENTRIES_MP_GGA.json
+
+# Local secrets (API keys) - never commit
+.env
+.env.*
+
+scripts/build_branch_feature_cache.py
+tests/_figures/

{gliquid-0.3.0 → gliquid-0.3.2}/CHANGELOG.md

@@ -9,6 +9,211 @@ source tree carries a version literal that could disagree with this file.
 
 ## [Unreleased]
 
+## [0.3.2] - 2026-10-29
+
+### Changed
+
+- **The liquid is linearized at its own liquidus, in binaries and ternaries alike.** A liquid whose
+  excess terms depend on T ('combined', 'comb-exp') takes its H and S at a composition-dependent
+  temperature T*(x), not at the mean component melting point. The first hull takes the
+  x-weighted melting point. Each further hull re-evaluates every row at the previous hull's
+  liquidus, the step halved where it grew, until no row's |G_lin(T_liq; T*) - G(T_liq)| exceeds
+  `DEFAULT_TSTAR_TOL` (0.2143 J/mol, about 2 K of liquidus) or `DEFAULT_TSTAR_MAX_HULLS` (60)
+  hulls are built. A binary also needs every row's estimated liquidus shift, that difference
+  over the entropy step across its liquidus, at most `DEFAULT_TSTAR_LIQ_TOL` (1 K): near the
+  top of a liquid miscibility gap the entropy step vanishes, and a row that meets the energy
+  tolerance can still sit tens of K off its converged liquidus as a one-row spike
+  (`BinaryLiquid.liquidus_shift_estimate`). A binary checks the rows inside its digitized liquidus; a ternary checks
+  every liquid node and stops after `DEFAULT_TERNARY_TSTAR_MAX_HULLS` (3) hulls, the B pass and
+  two D passes. On the 96 ternaries of the melting-point benchmark that cap leaves every node's
+  liquidus within 3.7 K of the converged one and no melting point or eutectic moved, while
+  holding the slowest systems to about 1.7 s per interpolation instead of 2.9 s.
+  - The first pass restricts exactly to each binary on a ternary edge, so a ternary edge no longer
+    depends on the third element.
+  - `liquid_tstar` (on `BinaryLiquid` and `TernaryLiquidInterpolation`) holds the last
+    evaluation's T*.
+  - Parameters fitted before this change, and the v29.05 model's predictions, render
+    differently and should be refit and retrained: the notebook systems' liquidus moves by up to
+    10.5 K (Pb-Tb).
+  - Refit over the 853 SOLIDCOV_Q binaries, the fits' exact comb-exp liquidus matches MPDS with a
+    mean absolute error of 77.4 K, against 79.9 K for fits under the mean melting point, and
+    fitting takes about twice as long.
+- **The unexpected-gap penalty counts only real gaps.** A two-liquid tie of the fitted hull
+  counts only where the liquid's exact Gibbs energy, with the solids, also ties two liquids at
+  that temperature.
+- **Nelder-Mead returns its best vertex at `max_iter`** instead of raising.
+- **Every initial simplex spans at least `DEFAULT_B_SPREAD_MIN` in L*_b.** A small L*_b vertex
+  is moved by the spread rather than scaled by 0.8.
+- **`liquidus_is_continuous` allows one missing grid row**, as its tolerance intends, despite
+  floating-point error in the grid spacing.
+- **Ternary imputation reads the liquid's Gibbs energy at the target temperature.**
+  `TernaryLiquidInterpolation.liquid_gibbs` takes H and S at the temperature asked for, as the
+  binary imputation does. A ternary imputed entry with a T-dependent edge recorded before this
+  change reports itself stale (`liquid_gibbs` provenance).
+- **`LiquidusSheets` and `Binodal` take a `TstarField`** (the liquid's T*(x)) in place of one
+  temperature. `TernaryLiquidInterpolation.liquid_tstar_field()` builds it.
+- **One test suite.** `tests_internal/` is merged into `tests/`, so a bare `pytest` also runs the
+  value pins, figure goldens and cache/network-gated families. Deselect them by marker
+  (`-m "not pins"`, `-m "not needs_cache"`).
+- **The unary reference data are anchored on Materials Project GGA/GGA+U energies.**
+  `phase_transitions.json` was built from MP's mixed GGA/GGA+U/r2SCAN energies while every
+  convex hull uses GGA entries; every DFT energy in it is now the GGA/GGA+U thermo energy. Sources
+  are used in a fixed order: MP-GGA for the ground state and every phase it has, the omegas GGA
+  lattice stabilities (Chen et al., Nat. Commun. 14, 2856 (2023)) for BCC/FCC/HCP references MP
+  lacks or places below the ground state, and SGTE or an assessed literature value only where the
+  observed 1 atm phase order needs it or no DFT BCC/FCC/HCP value lands above the ground state.
+  - Ten ground states move to the stable 1 atm structure: K and Cs to bcc, Kr and Xe to fcc,
+    As to rhombohedral, Se to trigonal, Pu to alpha-Pu (monoclinic), N to alpha-N2 (Pa-3), H to
+    solid para-H2 (hcp, mp-24504), and Na to its 9R martensite (R-3m), with bcc from 36 K.
+    `expected_gs_spacegroup` in `spurious_structures.json` now covers 85 elements (62 observed
+    ground states, the rest from SGTE's stable element reference or the existing anchor), so the
+    hull anchor guard covers them too.
+  - Every real phase whose ladder enthalpy is SGTE or assessed (28 MP entries, such as gamma-Fe,
+    fcc-Co, beta-Zr and the Pu allotropes) is in `spurious_structures.json` with
+    `category: "sgte_corrected"`, so no corrected DFT entry reaches a hull; the ladder phase keeps
+    the structure and its id becomes `sgte-<El>-<spacegroup>`. 26 further entries with no 1 atm
+    stability field are blacklisted as `spurious`, each with a literature source, among them the
+    former H anchor (mp-730101, the H sublattice of ammonium dideuterium phosphate); only fibrous
+    red P (mp-1198724) is still marked `status: "derived; literature review pending"`. The 7
+    computational BCC/FCC/HCP prototypes among them carry `ss_structure`.
+  - Liquid references move for fifteen elements: Pu by -47568 J/mol (every Pu step is now SGTE),
+    Ti by -2765 J/mol (beta-Ti from 13146.9 to 10381.94 J/mol), Li by -436 J/mol and
+    -4.955 J/mol/K (the 9R -> bcc step at 74 K instead of 80 K; Maier et al., Phys. Rev. B 55,
+    113 (1997)), Na by +429 J/mol and +11.93 J/mol/K (the 9R -> bcc step at 36 K), Sr by
+    +576 J/mol and +0.628 J/mol/K, Ba by +730 J/mol and +0.73 J/mol/K, and Ca by -31 J/mol and
+    -0.043 J/mol/K. Ca, Sr and Ba take the assessment of Alcock, Chase & Itkin (J. Phys. Chem.
+    Ref. Data 22, 1 (1993)). Ca: fcc -> bcc at 716 K with 930 J/mol instead of an unverified
+    961 J/mol. Sr: fcc -> bcc at 820 K with 850 J/mol, and fusion at 1041 K with 8000 J/mol,
+    instead of SGTE's 844 J/mol at 830 K and CRC's 7430 J/mol at 1050 K. Ba: fusion with
+    7850 J/mol instead of CRC's 7120 J/mol, at the same 1000 K. La, Ce, Sm and Gd take Konings &
+    Beneš (J. Phys. Chem. Ref. Data 39, 043102 (2010)), Mn, Fe and the Be transition take
+    NIST-JANAF (Chase 1998), and Be's fusion takes Alcock et al.: Sm by +1063 J/mol and
+    +1.135 J/mol/K (alpha -> beta at 970 K and beta -> gamma at 1185 K instead of 1190 K and
+    1345 K, with 100, 3170 and 9100 J/mol steps), Be by +1028 J/mol and +0.659 J/mol/K (fusion
+    8000 J/mol instead of 6972 J/mol), Ce by -620 J/mol and -0.579 J/mol/K (fusion 5580 J/mol
+    instead of 6200 J/mol), Gd by +183 J/mol and +0.064 J/mol/K (alpha -> beta at 1534 K with
+    3940 J/mol, fusion at 1591 K with 9800 J/mol), Tl by +171 J/mol and +0.289 J/mol/K (fusion
+    4150 J/mol and SGTE's 360 J/mol beta step), Sn by -124 J/mol and -0.433 J/mol/K (SGTE's
+    1966 J/mol beta step instead of 2090 J/mol), Mn by -81 J/mol and +0.034 J/mol/K (2226, 2122
+    and 1879 J/mol steps at 980, 1361 and 1412 K) and La by -36 J/mol (beta at 566 K, gamma at
+    1140 K, fusion 6140 J/mol at 1192 K).
+  - Solid-solution references (`lattice_stabilities`): 95 change by more than 0.5 J/mol, 21 are
+    new and 7 are dropped. Omegas values are measured from the element's MP-GGA ground-state
+    energy instead of a shared structure, so FCC-Ga becomes +1923 J/mol instead of 0. Mg and Cd
+    FCC come from
+    omegas, and In FCC and Hg FCC/HCP from SGTE, because the DFT values before them land below
+    the ground state. Hg BCC, which no DFT or SGTE source places above the ground state, takes
+    the enthalpy of the fitted end member of the Hg-Tl assessment (Gierlotka, Sopousek &
+    Fitzner, Calphad 30, 425 (2006)): +5540 J/mol, id `assessed-Hg-229`, instead of +336 J/mol.
+    A structure with no source above the ground state is not emitted and is listed under the
+    element's new `excluded_lattice_stabilities` (Eu FCC, Xe BCC).
+  Fitted parameters made before this change do not carry over and must be refit.
+
+- **A ladder phase is a solid solution's end member only if it has that structure's
+  prototype.** Spacegroup 194 holds hcp (hP2), dhcp and graphite (hP4); `Phase` now carries
+  `pearson_symbol`, and `ComponentRef.ss_polymorphs` picks the end member by spacegroup and
+  prototype. A dhcp or graphite ground state stands in for HCP only when no hP2 lattice stability
+  exists, and gliquid logs a warning when it does. Pr's HCP solid solution now uses the hP2
+  lattice stability (+2792.66 J/mol) and alpha-Pr (dhcp) stays a line compound beside it; C, La,
+  Nd and Sm keep their SG 194 phase as a stand-in.
+
+- **`ref_mode="from_dft_entries"` takes the ladder step for a real phase with no DFT entry.** A
+  BCC, FCC or HCP phase on the element's ladder that the DFT entries lack, such as one the
+  blacklist keeps off hulls, takes its ladder enthalpy above the DFT ground state when that
+  ground state has the ladder ground state's spacegroup. Otherwise it is left to the omegas
+  fallback and gliquid logs a warning.
+
+- **Candidate Nelder-Mead fits converge on one scale and start Lupis-Elliott-consistent.** The
+  convergence test weighs an `L*_b` coordinate by the mean liquidus temperature, so `L*_a` and
+  `L*_b` are measured by their contribution to `L_k` (J/mol); the tolerance is
+  `CANDIDATE_TOL_J_MOL` (100 J/mol). `BinaryLiquid.nelder_mead` takes the per-coordinate `scale`.
+  The offset vertex of a candidate's initial simplex moves `L*_b` toward excess entropy of the
+  sign of `L*_a` at 0 K, in the linear and `exp(-T/tau)` forms alike.
+
+- **The packaged model is v29.07** (bundle `20261028_105725`, replacing `20261017_003407`).
+  It is the mean of eight XGBoost models trained at different seeds, on the 854 binaries refit
+  with the liquid linearized at its own liquidus, the GGA-anchored unary references and the
+  Nelder-Mead changes above, with 49 symmetric and 30 antisymmetric features. On its 100 held-out
+  test systems it predicts the liquidus with a mean absolute percentage error of 10.98 % (median
+  8.91 %) and a mean absolute error of 169.6 K. Every predicted parameter changes from 0.3.1.
+
+### Fixed
+
+- **The H-S partition seed fit honours a pinned `L*_b`.** In `'comb-exp'` it fitted `L1`
+  with `L1_b = L1_a / tau` (zero excess entropy at 0 K) and then handed `L1_a` to candidates that
+  hold `L1_b = 0`; it now fits the pinned model throughout.
+
+- **The Bi-Sr hull follows the assessed diagram's compounds.** The Materials Project hull has
+  vertices at Sr2Bi3 (mp-31150, x_Sr = 0.400) and Sr4Bi3 (mp-30893, x_Sr = 0.571), which the
+  assessed Bi-Sr diagram does not draw, and takes the P6_3/mcm polymorph of Sr5Bi3 (mp-29620).
+  All three are now in `spurious_structures.json`; the hull becomes SrBi3, Sr11Bi10 and the
+  Pnma Sr5Bi3 (mp-1197242).
+
+- **The ternary T-x figure draws each solid phase as one vertical segment per composition.**
+  `render_tx_surface` joined every point of a phase into one line, which zig-zagged between
+  compositions; the segments are now separate.
+
+- **`copy.deepcopy` of a `SqliteBackend` returns the same backend** instead of copying the open
+  store.
+
+## [0.3.1] - 2026-10-17
+
+### Added
+
+- **Seed-averaged model bundles.** `ProductionModelRunner` loads a bundle of several models
+  trained at different random seeds and predicts their mean, target by target in physical units.
+  A portable bundle declares them as `members` (bundle schema 2, one subdirectory per model with
+  its own `preprocess.json` and `<target>.ubj`); a joblib bundle keeps them in
+  `model/seed_<s>/`, ordered by `bundle_manifest.json`'s `seeds`. SHAP explanations of such a
+  bundle are the mean of its members' explanations, and its golden vector is computed through the
+  same mean. Single-model bundles (schema 1) load and predict exactly as before.
+
+### Changed
+
+- **Titanium is referenced to alpha-Ti (hcp), not omega-Ti.** omega-Ti (mp-72, P6/mmm) is a
+  high-pressure phase that GGA ranks 15 meV/atom below hcp; it is now in
+  `spurious_structures.json`, and Ti's expected ground state is SG 194. The ladder loses its
+  omega-to-alpha step at 180 K: beta-Ti moves from H = 14610.62 J/mol, S = 19.514 J/(mol K) to
+  H = 13146.9 J/mol, S = 11.3826 J/(mol K), and liquid Ti from H = 28760.62 J/mol,
+  S = 26.7966 J/(mol K) to H = 27296.9 J/mol, S = 18.6652 J/(mol K). The melting point stays at
+  1943 K. Every hull containing Ti changes, since Ti compound formation energies are re-referenced
+  to alpha-Ti. Fitted parameters for Ti binaries made before this change do not carry over and must
+  be refit. Refit with the 0.3.0 campaign settings, the six Ti-containing compounds in the
+  101-compound ternary melting-point benchmark go from 292.5 K to 139.2 K mean absolute error: the
+  RE-Ti-Ge compounds move from a mean error of -332 K to -130 K, while TiAlAu moves from -93 K to
+  -183 K. The full benchmark goes from 151.2 K to 142.1 K. The 32 fitted Ti binaries lose some
+  accuracy, from 81.9 K to 90.6 K mean liquidus error, mostly in refractory compound-forming
+  systems (Ru-Ti, C-Ti, B-Ti, Re-Ti, Fe-Ti).
+
+- **The compact SHAP figure has a fixed layout.**
+  `ProductionModelRunner.create_compact_prediction_figure` saves at a fixed size
+  (`COMPACT_FIGURE_SIZE`, 8.0 x 4.915 in), sizes its label column for the widest feature name of
+  the naming scheme so every bundle draws its bars at the same place, and labels each bar with the
+  feature name as written.
+
+- **The packaged model is v29.05** (bundle `20261017_003407`, replacing `20261013_191431`).
+  It is the mean of eight XGBoost models trained at different seeds (bundle schema 2), on the fits
+  refit for the alpha-Ti and Au-Tl changes above, with 49 symmetric and 30 antisymmetric features.
+  On its 100 held-out test systems it predicts the liquidus with a mean absolute percentage error
+  of 11.99 % (median 10.49 %) and a mean absolute error of 178.7 K. Every predicted parameter
+  changes from 0.3.0.
+
+### Fixed
+
+- **The Au-Tl hull no longer carries AuTl2.** The assessed Au-Tl diagram is a simple eutectic
+  and draws no field at x_Tl = 0.667, but the Materials Project hull has an AuTl2 vertex there
+  (mp-30571). It and its same-composition polymorph mp-755435, which would otherwise take its
+  place on the hull, are now in `spurious_structures.json`.
+
+- **The spurious-structure blacklist matches new-API Materials Project ids.** An entry whose id
+  is in the new API's letter spelling (`mp-aaaaadxv`) is matched against a rule written with the
+  classic number (`mp-2647`), whether the id is a bare string or a dict. Such entries used to
+  pass the blacklist unfiltered.
+
+- **The Colab notebooks install on current Colab.** Their install cell adds `pymatgen<2026`, which
+  keeps Colab's preinstalled `requests` 2.32.4, and enables Colab's custom widget manager, which
+  the hull editor needs.
+
 ## [0.3.0] - 2026-10-13
 
 ### Added
@@ -625,7 +830,9 @@ earlier published versions to diff against; this entry describes what the packag
 - **An empty Materials Project fetch now raises rather than being cached.** A zero-entry result
   used to be written out as a 2-byte `[]`, which every later read then accepted as a warm cache.
 
-[Unreleased]: https://github.com/willwerj/gliquid_python/compare/v0.3.0...HEAD
+[Unreleased]: https://github.com/willwerj/gliquid_python/compare/v0.3.2...HEAD
+[0.3.2]: https://github.com/willwerj/gliquid_python/compare/v0.3.1...v0.3.2
+[0.3.1]: https://github.com/willwerj/gliquid_python/compare/v0.3.0...v0.3.1
 [0.3.0]: https://github.com/willwerj/gliquid_python/compare/v0.2.0...v0.3.0
 [0.2.0]: https://github.com/willwerj/gliquid_python/compare/v0.1.0...v0.2.0
 [0.1.0]: https://github.com/willwerj/gliquid_python/releases/tag/v0.1.0

{gliquid-0.3.0 → gliquid-0.3.2}/CITATION.cff

@@ -6,11 +6,9 @@ abstract: >-
   phase boundaries, and for interpolating multicomponent phase diagrams from the fitted binary
   liquid descriptions.
 type: software
-# NOTE: this version is a literal and nothing derives it. The distribution version comes from
-# the git tag via hatch-vcs, so this file and `date-released` below must be bumped BY HAND at
-# each release -- see the release checklist in CONTRIBUTING.md.
-version: "0.3.0"
-date-released: "2026-10-13"
+# A literal: bump `version` and `date-released` by hand at each release (CONTRIBUTING.md).
+version: "0.3.2"
+date-released: "2026-10-29"
 license: MIT
 repository-code: "https://github.com/willwerj/gliquid_python"
 url: "https://viz.whsunresearch.group/gliquid/interactive-matrix.html"

{gliquid-0.3.0 → gliquid-0.3.2}/CONTRIBUTING.md

@@ -26,24 +26,15 @@ directory is named `gliquid_python`. The store is the first of: `set_cache_dir()
 
 ## Running the tests
 
-Run `pytest` from the repository root. The suite is tiered, and which tier you get depends on
-what you pass:
-
-```bash
-pytest                        # the public tests/ suite -- the default, and what a contributor runs
-pytest tests_internal         # the maintainer tier: value pins, figure goldens, gated families
-pytest tests tests_internal   # everything
-```
-
-A bare `pytest` collects only `tests/` because `testpaths = ["tests"]` says so in
-`pyproject.toml`; `tests_internal/` is tracked in git but never collected implicitly, and it is
-excluded from the sdist.
+Run `pytest` from the repository root. It collects `tests/`, which is excluded from the sdist.
+The value pins, figure goldens and gated families carry markers (below), so `-m "not pins"`
+or `-m "not needs_cache"` deselects them.
 
 The gate is the whole suite in parallel under pytest-xdist. Run it before you push; CI runs the
 same command with `-m "not needs_network"`:
 
 ```bash
-pytest tests tests_internal -n auto --dist worksteal
+pytest -n auto --dist worksteal
 ```
 
 - Use `-n 8` instead of `-n auto` while a fit campaign or another heavy job runs: each worker
@@ -56,8 +47,8 @@ optional and not part of `.[test]`:
 
 ```bash
 pip install pytest-testmon
-pytest tests tests_internal --testmon   # first run: the whole suite, recording what each test executes
-pytest tests tests_internal --testmon   # later runs: only the tests your edits affect
+pytest --testmon   # first run: the whole suite, recording what each test executes
+pytest --testmon   # later runs: only the tests your edits affect
 ```
 
 It keeps its record in `.testmondata` at the repository root (git-ignored), needs the cache
@@ -68,7 +59,7 @@ source as text, are not selected by a change under `src/`, so run the gate befor
 Without testmon, run one module (`pytest tests/test_phase.py`), or rerun the last failures with
 `--lf` (it also needs the cache provider).
 
-Only git-tracked test files are collected from `tests/` and `tests_internal/`. An untracked or
+Only git-tracked test files are collected from `tests/`. An untracked or
 ignored `test_*.py` is skipped and listed in the terminal summary; `git add` it, or name it on
 the command line, to run it.
 
@@ -127,12 +118,12 @@ default, because this codebase already writes to roughly 95–100 characters and
 calls that read fine today.
 
 ```bash
-ruff format src/gliquid tests tests_internal   # before you push
-ruff format --check src/gliquid tests tests_internal
-ruff check src/gliquid tests tests_internal     # CI fails on any finding, as on unformatted code
+ruff format src/gliquid tests   # before you push
+ruff format --check src/gliquid tests
+ruff check src/gliquid tests     # CI fails on any finding, as on unformatted code
 ```
 
-A pre-commit hook in `.githooks/` runs `ruff format` over the staged files in those same three
+A pre-commit hook in `.githooks/` runs `ruff format` over the staged files in those same two
 paths and re-stages them, so a commit records formatted code. It is **not active until you
 switch git's hook path to it** — that setting lives in `.git/config` and is not carried by a
 clone:

{gliquid-0.3.0 → gliquid-0.3.2}/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.5
 Name: gliquid
-Version: 0.3.0
+Version: 0.3.2
 Summary: A package for fitting DFT-referenced liquid free energies from digitized equilibrium phase boundaries
 Project-URL: Homepage, https://viz.whsunresearch.group/gliquid/interactive-matrix.html
 Project-URL: TernaryInterpolation, https://viz.whsunresearch.group/gliquid/ternary-interpolation/

{gliquid-0.3.0 → gliquid-0.3.2}/conftest.py

@@ -5,7 +5,7 @@ One OpenMP thread. ``OMP_NUM_THREADS`` is set to 1 for the session (XGBoost and
 every xdist worker and every fresh interpreter a test starts), before anything imports numpy
 or xgboost. A value already in the environment is kept.
 
-Tracked-only collection. Under ``tests/`` and ``tests_internal/`` only the ``test_*.py`` files
+Tracked-only collection. Under ``tests/`` only the ``test_*.py`` files
 that git tracks are collected; an untracked or git-ignored one is skipped and listed in the
 terminal summary. A file named on the command line is always collected. Outside a git work
 tree, or without ``git`` on PATH, every file is collected.
@@ -25,7 +25,7 @@ Single-file store. Set ``GLIQUID_TEST_SQLITE_STORE=<path>.sqlite`` and the whole
 against a SQLite cache store instead of the ``cache/`` directory tree::
 
     python -m gliquid.cache migrate --from cache --to <path>.sqlite
-    GLIQUID_TEST_SQLITE_STORE=<path>.sqlite python -m pytest tests tests_internal
+    GLIQUID_TEST_SQLITE_STORE=<path>.sqlite python -m pytest tests
 
 Unset, the suite runs against the directory store.
 
@@ -52,7 +52,7 @@ os.environ.setdefault("OMP_NUM_THREADS", "1")
 _SQLITE_STORE_ENV = "GLIQUID_TEST_SQLITE_STORE"
 _NO_HULL_MEMO_ENV = "GLIQUID_TEST_NO_HULL_MEMO"
 _HULL_MEMO_ENTRIES = 4000  # entries held across all memoised hulls; least recently used go first
-_GATED_DIRS = ("tests", "tests_internal")
+_GATED_DIRS = ("tests",)
 _UNTRACKED_KEY = "gliquid_untracked_test_files"
 _HULL_MEMO_KEY = "gliquid_hull_memo_stats"
 _tracked_key = pytest.StashKey[frozenset | None]()