@researai/deepscientist 1.5.17 → 1.6.0

package/src/skills/science/references/packages/plink-ng.md

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+# PLINK 2 Genome Association Toolkit
+
+## Catalog
+
+- Package id: `plink-ng`
+- Domains: `bioinformatics`, `workflow_provenance`
+- Tags: `genomics`, `gwas`, `population-genetics`, `bioinformatics`, `variant-analysis`
+- Knowledge URL: https://github.com/skilled-scipkg/plink-ng
+- Source archive URL: https://github.com/skilled-scipkg/plink-ng/archive/refs/heads/master.zip
+- Upstream project URL: https://github.com/chrchang/plink-ng
+- Homepage: https://www.cog-genomics.org/plink/2.0/
+- Catalog source: FermiLink skilled-scipkg, commit `93f089a333a43089fb1a08a73c37d05fd6683214`
+
+## When To Consider
+
+PLINK-NG provides high-performance whole-genome association and population genetics analyses, supporting large cohort genotype, VCF, and dosage datasets for GWAS, quality control, and relatedness workflows.
+
+## DeepScientist Runtime Rule
+
+This card is package knowledge and routing context only. It does not mean the
+solver, Python module, CLI binary, compiled backend, license server, dataset, or
+HPC module is installed in the active environment. Before computed work, use
+`bash_exec(...)` to perform an import, executable, version, and smoke-test check
+appropriate for `plink-ng`.
+
+## Package Check
+
+For Python-facing environments, start with an import/version check and then a
+minimal package-specific smoke test:
+
+```bash
+python - <<'PY'
+import importlib, json, pathlib
+package_id = 'plink-ng'
+result = {"package_id": package_id, "import": "failed", "version": None, "smoke": "not_run"}
+try:
+    module = importlib.import_module(package_id.replace('-', '_').split('_jl')[0])
+    result["import"] = "passed"
+    result["version"] = getattr(module, "__version__", None)
+except Exception as exc:
+    result["error"] = repr(exc)
+pathlib.Path("validation/environment").mkdir(parents=True, exist_ok=True)
+pathlib.Path(f"validation/environment/{package_id}_doctor.json").write_text(json.dumps(result, indent=2), encoding="utf-8")
+PY
+```
+
+Record the result with `artifact.science(...)` as `science.package_check`. Use
+`status="passed"` only when the environment can run at least a minimal smoke
+path. Use `status="failed"` or `status="blocked"` when the check explains why
+execution cannot proceed.
+
+Generated import or executable names are starting points. If `plink-ng` uses
+a different Python module, CLI binary, environment module, container, or wrapper
+script, adjust the check before concluding the solver is unavailable.
+
+## Expected Science Nodes
+
+- `science.package_check` for import/executable/version/smoke-test evidence
+- `science.computational_run` for solver execution, simulation, fitting, or numerical computation
+- `science.dataset_analysis` when the task primarily analyzes existing data
+- `science.parameter_sweep` when varying parameters, inputs, models, or solver settings
+- `science.validation_result` for convergence, units, schema, controls, or correctness checks
+- `science.claim` only after evidence paths or related nodes support the claim
+
+## Evidence Path Conventions
+
+- `simulations/inputs/` for generated or selected solver inputs
+- `simulations/logs/` for stdout, stderr, scheduler logs, or solver logs
+- `simulations/outputs/` for structured run outputs
+- `analyses/scripts/`, `analyses/logs/`, and `analyses/outputs/` for dataset analysis
+- `validation/environment/` for package checks
+- `validation/runs/` for convergence, unit, schema, or correctness sidecars
+- `figures/` for derived visualizations
+
+## Validation Checklist
+
+- Record package version, executable path, backend, module state, or container image when relevant.
+- Preserve input files and parameters that define the scientific state.
+- Capture units, coordinate conventions, timestep/mesh/basis/model settings, seeds, and convergence criteria when applicable.
+- Validate output schema and important physical or statistical invariants before recording a computed claim.
+- Link claims to run, analysis, sweep, and validation nodes rather than relying on prose.
+
+## Common Pitfalls
+
+- Do not treat the package card or knowledge URL as runtime availability.
+- Do not weaken solver tolerances, physical models, dataset filters, or convergence criteria to make a run pass unless the change is explicitly part of the scientific question.
+- Do not call a value `computed` unless the corresponding run or analysis happened in the current quest and evidence paths are recorded.
+- Do not copy package knowledge-base material into the quest without preserving its source and license context.

package/src/skills/science/references/packages/precice.md

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+# preCICE Coupling Library
+
+## Catalog
+
+- Package id: `precice`
+- Domains: `workflow_provenance`
+- Tags: `multiphysics`, `partitioned-coupling`, `cosimulation`, `fsi`, `multiscale`, `solver-coupling`
+- Knowledge URL: https://github.com/skilled-scipkg/precice
+- Source archive URL: https://github.com/skilled-scipkg/precice/archive/refs/heads/develop.zip
+- Upstream project URL: https://github.com/precice/precice
+- Homepage: https://precice.org/
+- Catalog source: FermiLink skilled-scipkg, commit `93f089a333a43089fb1a08a73c37d05fd6683214`
+
+## When To Consider
+
+preCICE couples independent simulation solvers for partitioned multi-physics and multi-scale workflows, providing robust communication, data mapping, and acceleration for surface and volume interface exchanges.
+
+## DeepScientist Runtime Rule
+
+This card is package knowledge and routing context only. It does not mean the
+solver, Python module, CLI binary, compiled backend, license server, dataset, or
+HPC module is installed in the active environment. Before computed work, use
+`bash_exec(...)` to perform an import, executable, version, and smoke-test check
+appropriate for `precice`.
+
+## Package Check
+
+Use a package-specific import, executable, or module check and save the result
+under `validation/environment/precice_doctor.json` before treating the
+runtime as usable.
+
+Record the result with `artifact.science(...)` as `science.package_check`. Use
+`status="passed"` only when the environment can run at least a minimal smoke
+path. Use `status="failed"` or `status="blocked"` when the check explains why
+execution cannot proceed.
+
+Generated import or executable names are starting points. If `precice` uses
+a different Python module, CLI binary, environment module, container, or wrapper
+script, adjust the check before concluding the solver is unavailable.
+
+## Expected Science Nodes
+
+- `science.package_check` for import/executable/version/smoke-test evidence
+- `science.computational_run` for solver execution, simulation, fitting, or numerical computation
+- `science.dataset_analysis` when the task primarily analyzes existing data
+- `science.parameter_sweep` when varying parameters, inputs, models, or solver settings
+- `science.validation_result` for convergence, units, schema, controls, or correctness checks
+- `science.claim` only after evidence paths or related nodes support the claim
+
+## Evidence Path Conventions
+
+- `simulations/inputs/` for generated or selected solver inputs
+- `simulations/logs/` for stdout, stderr, scheduler logs, or solver logs
+- `simulations/outputs/` for structured run outputs
+- `analyses/scripts/`, `analyses/logs/`, and `analyses/outputs/` for dataset analysis
+- `validation/environment/` for package checks
+- `validation/runs/` for convergence, unit, schema, or correctness sidecars
+- `figures/` for derived visualizations
+
+## Validation Checklist
+
+- Record package version, executable path, backend, module state, or container image when relevant.
+- Preserve input files and parameters that define the scientific state.
+- Capture units, coordinate conventions, timestep/mesh/basis/model settings, seeds, and convergence criteria when applicable.
+- Validate output schema and important physical or statistical invariants before recording a computed claim.
+- Link claims to run, analysis, sweep, and validation nodes rather than relying on prose.
+
+## Common Pitfalls
+
+- Do not treat the package card or knowledge URL as runtime availability.
+- Do not weaken solver tolerances, physical models, dataset filters, or convergence criteria to make a run pass unless the change is explicitly part of the scientific question.
+- Do not call a value `computed` unless the corresponding run or analysis happened in the current quest and evidence paths are recorded.
+- Do not copy package knowledge-base material into the quest without preserving its source and license context.

package/src/skills/science/references/packages/psc.md

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+# PSC Particle-in-Cell Plasma Simulator
+
+## Catalog
+
+- Package id: `psc`
+- Domains: `electromagnetics`, `plasma_particle_simulation`, `workflow_provenance`
+- Tags: `plasma-physics`, `particle-in-cell`, `electromagnetics`, `kinetic-plasma`, `hpc`, `gpu`
+- Knowledge URL: https://github.com/skilled-scipkg/psc
+- Source archive URL: https://github.com/skilled-scipkg/psc/archive/refs/heads/main.zip
+- Upstream project URL: https://github.com/psc-code/psc
+- Homepage: https://psc.readthedocs.io/en/latest/
+- Catalog source: FermiLink skilled-scipkg, commit `93f089a333a43089fb1a08a73c37d05fd6683214`
+
+## When To Consider
+
+PSC is a three-dimensional fully electromagnetic particle-in-cell code for kinetic plasma simulations with MPI scaling, GPU acceleration, and patch-based dynamic load balancing.
+
+## DeepScientist Runtime Rule
+
+This card is package knowledge and routing context only. It does not mean the
+solver, Python module, CLI binary, compiled backend, license server, dataset, or
+HPC module is installed in the active environment. Before computed work, use
+`bash_exec(...)` to perform an import, executable, version, and smoke-test check
+appropriate for `psc`.
+
+## Package Check
+
+For CLI/HPC-oriented environments, check the executable or loaded module before
+running any expensive job:
+
+```bash
+command -v psc || true
+psc --version || true
+```
+
+If the package is available only through environment modules, record the module
+state and the exact executable path in `validation/environment/psc_doctor.json`.
+
+Record the result with `artifact.science(...)` as `science.package_check`. Use
+`status="passed"` only when the environment can run at least a minimal smoke
+path. Use `status="failed"` or `status="blocked"` when the check explains why
+execution cannot proceed.
+
+Generated import or executable names are starting points. If `psc` uses
+a different Python module, CLI binary, environment module, container, or wrapper
+script, adjust the check before concluding the solver is unavailable.
+
+## Expected Science Nodes
+
+- `science.package_check` for import/executable/version/smoke-test evidence
+- `science.computational_run` for solver execution, simulation, fitting, or numerical computation
+- `science.dataset_analysis` when the task primarily analyzes existing data
+- `science.parameter_sweep` when varying parameters, inputs, models, or solver settings
+- `science.validation_result` for convergence, units, schema, controls, or correctness checks
+- `science.claim` only after evidence paths or related nodes support the claim
+
+## Evidence Path Conventions
+
+- `simulations/inputs/` for generated or selected solver inputs
+- `simulations/logs/` for stdout, stderr, scheduler logs, or solver logs
+- `simulations/outputs/` for structured run outputs
+- `analyses/scripts/`, `analyses/logs/`, and `analyses/outputs/` for dataset analysis
+- `validation/environment/` for package checks
+- `validation/runs/` for convergence, unit, schema, or correctness sidecars
+- `figures/` for derived visualizations
+
+## Validation Checklist
+
+- Record package version, executable path, backend, module state, or container image when relevant.
+- Preserve input files and parameters that define the scientific state.
+- Capture units, coordinate conventions, timestep/mesh/basis/model settings, seeds, and convergence criteria when applicable.
+- Validate output schema and important physical or statistical invariants before recording a computed claim.
+- Link claims to run, analysis, sweep, and validation nodes rather than relying on prose.
+
+## Common Pitfalls
+
+- Do not treat the package card or knowledge URL as runtime availability.
+- Do not weaken solver tolerances, physical models, dataset filters, or convergence criteria to make a run pass unless the change is explicitly part of the scientific question.
+- Do not call a value `computed` unless the corresponding run or analysis happened in the current quest and evidence paths are recorded.
+- Do not copy package knowledge-base material into the quest without preserving its source and license context.

package/src/skills/science/references/packages/psi4.md

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+# Psi4 Quantum Chemistry
+
+## Catalog
+
+- Package id: `psi4`
+- Domains: `quantum_chemistry`, `computational_chemistry`, `workflow_provenance`
+- Tags: `quantum-chemistry`, `electronic-structure`, `ab-initio`, `computational-chemistry`, `molecular-modeling`
+- Knowledge URL: https://github.com/skilled-scipkg/psi4
+- Source archive URL: https://github.com/skilled-scipkg/psi4/archive/refs/heads/master.zip
+- Upstream project URL: https://github.com/psi4/psi4
+- Homepage: http://psicode.org
+- Catalog source: FermiLink skilled-scipkg, commit `93f089a333a43089fb1a08a73c37d05fd6683214`
+
+## When To Consider
+
+Psi4 is an open source ab initio quantum chemistry package for high accuracy molecular electronic structure calculations, with performant C++ kernels and Python driven user workflows.
+
+## DeepScientist Runtime Rule
+
+This card is package knowledge and routing context only. It does not mean the
+solver, Python module, CLI binary, compiled backend, license server, dataset, or
+HPC module is installed in the active environment. Before computed work, use
+`bash_exec(...)` to perform an import, executable, version, and smoke-test check
+appropriate for `psi4`.
+
+## Package Check
+
+For Python-facing environments, start with an import/version check and then a
+minimal package-specific smoke test:
+
+```bash
+python - <<'PY'
+import importlib, json, pathlib
+package_id = 'psi4'
+result = {"package_id": package_id, "import": "failed", "version": None, "smoke": "not_run"}
+try:
+    module = importlib.import_module(package_id.replace('-', '_').split('_jl')[0])
+    result["import"] = "passed"
+    result["version"] = getattr(module, "__version__", None)
+except Exception as exc:
+    result["error"] = repr(exc)
+pathlib.Path("validation/environment").mkdir(parents=True, exist_ok=True)
+pathlib.Path(f"validation/environment/{package_id}_doctor.json").write_text(json.dumps(result, indent=2), encoding="utf-8")
+PY
+```
+
+Record the result with `artifact.science(...)` as `science.package_check`. Use
+`status="passed"` only when the environment can run at least a minimal smoke
+path. Use `status="failed"` or `status="blocked"` when the check explains why
+execution cannot proceed.
+
+Generated import or executable names are starting points. If `psi4` uses
+a different Python module, CLI binary, environment module, container, or wrapper
+script, adjust the check before concluding the solver is unavailable.
+
+## Expected Science Nodes
+
+- `science.package_check` for import/executable/version/smoke-test evidence
+- `science.computational_run` for solver execution, simulation, fitting, or numerical computation
+- `science.dataset_analysis` when the task primarily analyzes existing data
+- `science.parameter_sweep` when varying parameters, inputs, models, or solver settings
+- `science.validation_result` for convergence, units, schema, controls, or correctness checks
+- `science.claim` only after evidence paths or related nodes support the claim
+
+## Evidence Path Conventions
+
+- `simulations/inputs/` for generated or selected solver inputs
+- `simulations/logs/` for stdout, stderr, scheduler logs, or solver logs
+- `simulations/outputs/` for structured run outputs
+- `analyses/scripts/`, `analyses/logs/`, and `analyses/outputs/` for dataset analysis
+- `validation/environment/` for package checks
+- `validation/runs/` for convergence, unit, schema, or correctness sidecars
+- `figures/` for derived visualizations
+
+## Validation Checklist
+
+- Record package version, executable path, backend, module state, or container image when relevant.
+- Preserve input files and parameters that define the scientific state.
+- Capture units, coordinate conventions, timestep/mesh/basis/model settings, seeds, and convergence criteria when applicable.
+- Validate output schema and important physical or statistical invariants before recording a computed claim.
+- Link claims to run, analysis, sweep, and validation nodes rather than relying on prose.
+
+## Common Pitfalls
+
+- Do not treat the package card or knowledge URL as runtime availability.
+- Do not weaken solver tolerances, physical models, dataset filters, or convergence criteria to make a run pass unless the change is explicitly part of the scientific question.
+- Do not call a value `computed` unless the corresponding run or analysis happened in the current quest and evidence paths are recorded.
+- Do not copy package knowledge-base material into the quest without preserving its source and license context.

package/src/skills/science/references/packages/pybinding.md

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+# Pybinding Tight Binding Toolkit
+
+## Catalog
+
+- Package id: `pybinding`
+- Domains: `quantum_chemistry`
+- Tags: `computational-physics`, `condensed-matter`, `tight-binding`, `electronic-structure`, `quantum-transport`
+- Knowledge URL: https://github.com/skilled-scipkg/pybinding
+- Source archive URL: https://github.com/skilled-scipkg/pybinding/archive/refs/heads/master.zip
+- Upstream project URL: https://github.com/dean0x7d/pybinding
+- Homepage: https://pybinding.site
+- Catalog source: FermiLink skilled-scipkg, commit `93f089a333a43089fb1a08a73c37d05fd6683214`
+
+## When To Consider
+
+pybinding is a scientific Python library for constructing and solving tight-binding models of crystalline materials to study electronic structure and quantum transport in solid-state systems.
+
+## DeepScientist Runtime Rule
+
+This card is package knowledge and routing context only. It does not mean the
+solver, Python module, CLI binary, compiled backend, license server, dataset, or
+HPC module is installed in the active environment. Before computed work, use
+`bash_exec(...)` to perform an import, executable, version, and smoke-test check
+appropriate for `pybinding`.
+
+## Package Check
+
+Use a package-specific import, executable, or module check and save the result
+under `validation/environment/pybinding_doctor.json` before treating the
+runtime as usable.
+
+Record the result with `artifact.science(...)` as `science.package_check`. Use
+`status="passed"` only when the environment can run at least a minimal smoke
+path. Use `status="failed"` or `status="blocked"` when the check explains why
+execution cannot proceed.
+
+Generated import or executable names are starting points. If `pybinding` uses
+a different Python module, CLI binary, environment module, container, or wrapper
+script, adjust the check before concluding the solver is unavailable.
+
+## Expected Science Nodes
+
+- `science.package_check` for import/executable/version/smoke-test evidence
+- `science.computational_run` for solver execution, simulation, fitting, or numerical computation
+- `science.dataset_analysis` when the task primarily analyzes existing data
+- `science.parameter_sweep` when varying parameters, inputs, models, or solver settings
+- `science.validation_result` for convergence, units, schema, controls, or correctness checks
+- `science.claim` only after evidence paths or related nodes support the claim
+
+## Evidence Path Conventions
+
+- `simulations/inputs/` for generated or selected solver inputs
+- `simulations/logs/` for stdout, stderr, scheduler logs, or solver logs
+- `simulations/outputs/` for structured run outputs
+- `analyses/scripts/`, `analyses/logs/`, and `analyses/outputs/` for dataset analysis
+- `validation/environment/` for package checks
+- `validation/runs/` for convergence, unit, schema, or correctness sidecars
+- `figures/` for derived visualizations
+
+## Validation Checklist
+
+- Record package version, executable path, backend, module state, or container image when relevant.
+- Preserve input files and parameters that define the scientific state.
+- Capture units, coordinate conventions, timestep/mesh/basis/model settings, seeds, and convergence criteria when applicable.
+- Validate output schema and important physical or statistical invariants before recording a computed claim.
+- Link claims to run, analysis, sweep, and validation nodes rather than relying on prose.
+
+## Common Pitfalls
+
+- Do not treat the package card or knowledge URL as runtime availability.
+- Do not weaken solver tolerances, physical models, dataset filters, or convergence criteria to make a run pass unless the change is explicitly part of the scientific question.
+- Do not call a value `computed` unless the corresponding run or analysis happened in the current quest and evidence paths are recorded.
+- Do not copy package knowledge-base material into the quest without preserving its source and license context.

package/src/skills/science/references/packages/pyfr.md

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+# PyFR High-Order CFD Solver
+
+## Catalog
+
+- Package id: `pyfr`
+- Domains: `computational_fluid_dynamics`
+- Tags: `cfd`, `pde`, `flux-reconstruction`, `unstructured-mesh`, `gpu-computing`
+- Knowledge URL: https://github.com/skilled-scipkg/PyFR
+- Source archive URL: https://github.com/skilled-scipkg/PyFR/archive/refs/heads/develop.zip
+- Upstream project URL: https://github.com/PyFR/PyFR
+- Homepage: https://github.com/PyFR/PyFR
+- Catalog source: FermiLink skilled-scipkg, commit `93f089a333a43089fb1a08a73c37d05fd6683214`
+
+## When To Consider
+
+PyFR is a Python framework for high-order flux-reconstruction simulation of advection-diffusion governing equations on mixed unstructured meshes, optimized for CPUs and GPUs via a templated kernel language.
+
+## DeepScientist Runtime Rule
+
+This card is package knowledge and routing context only. It does not mean the
+solver, Python module, CLI binary, compiled backend, license server, dataset, or
+HPC module is installed in the active environment. Before computed work, use
+`bash_exec(...)` to perform an import, executable, version, and smoke-test check
+appropriate for `pyfr`.
+
+## Package Check
+
+For CLI/HPC-oriented environments, check the executable or loaded module before
+running any expensive job:
+
+```bash
+command -v pyfr || true
+pyfr --version || true
+```
+
+If the package is available only through environment modules, record the module
+state and the exact executable path in `validation/environment/pyfr_doctor.json`.
+
+Record the result with `artifact.science(...)` as `science.package_check`. Use
+`status="passed"` only when the environment can run at least a minimal smoke
+path. Use `status="failed"` or `status="blocked"` when the check explains why
+execution cannot proceed.
+
+Generated import or executable names are starting points. If `pyfr` uses
+a different Python module, CLI binary, environment module, container, or wrapper
+script, adjust the check before concluding the solver is unavailable.
+
+## Expected Science Nodes
+
+- `science.package_check` for import/executable/version/smoke-test evidence
+- `science.computational_run` for solver execution, simulation, fitting, or numerical computation
+- `science.dataset_analysis` when the task primarily analyzes existing data
+- `science.parameter_sweep` when varying parameters, inputs, models, or solver settings
+- `science.validation_result` for convergence, units, schema, controls, or correctness checks
+- `science.claim` only after evidence paths or related nodes support the claim
+
+## Evidence Path Conventions
+
+- `simulations/inputs/` for generated or selected solver inputs
+- `simulations/logs/` for stdout, stderr, scheduler logs, or solver logs
+- `simulations/outputs/` for structured run outputs
+- `analyses/scripts/`, `analyses/logs/`, and `analyses/outputs/` for dataset analysis
+- `validation/environment/` for package checks
+- `validation/runs/` for convergence, unit, schema, or correctness sidecars
+- `figures/` for derived visualizations
+
+## Validation Checklist
+
+- Record package version, executable path, backend, module state, or container image when relevant.
+- Preserve input files and parameters that define the scientific state.
+- Capture units, coordinate conventions, timestep/mesh/basis/model settings, seeds, and convergence criteria when applicable.
+- Validate output schema and important physical or statistical invariants before recording a computed claim.
+- Link claims to run, analysis, sweep, and validation nodes rather than relying on prose.
+
+## Common Pitfalls
+
+- Do not treat the package card or knowledge URL as runtime availability.
+- Do not weaken solver tolerances, physical models, dataset filters, or convergence criteria to make a run pass unless the change is explicitly part of the scientific question.
+- Do not call a value `computed` unless the corresponding run or analysis happened in the current quest and evidence paths are recorded.
+- Do not copy package knowledge-base material into the quest without preserving its source and license context.

package/src/skills/science/references/packages/pyhf.md

@@ -0,0 +1,73 @@
+# pyhf HistFactory Inference Toolkit
+
+## Catalog
+
+- Package id: `pyhf`
+- Domains: `high_energy_physics`
+- Tags: `hep`, `histfactory`, `likelihood`, `inference`, `cls`, `autodiff`
+- Knowledge URL: https://github.com/skilled-scipkg/pyhf
+- Source archive URL: https://github.com/skilled-scipkg/pyhf/archive/refs/heads/main.zip
+- Upstream project URL: https://github.com/scikit-hep/pyhf
+- Homepage: https://pyhf.readthedocs.io/
+- Catalog source: FermiLink skilled-scipkg, commit `93f089a333a43089fb1a08a73c37d05fd6683214`
+
+## When To Consider
+
+pyhf provides pure-Python HistFactory statistical models for high-energy physics, enabling likelihood fitting, CLs hypothesis testing, and interval estimation with tensor backends and autodiff support.
+
+## DeepScientist Runtime Rule
+
+This card is package knowledge and routing context only. It does not mean the
+solver, Python module, CLI binary, compiled backend, license server, dataset, or
+HPC module is installed in the active environment. Before computed work, use
+`bash_exec(...)` to perform an import, executable, version, and smoke-test check
+appropriate for `pyhf`.
+
+## Package Check
+
+Use a package-specific import, executable, or module check and save the result
+under `validation/environment/pyhf_doctor.json` before treating the
+runtime as usable.
+
+Record the result with `artifact.science(...)` as `science.package_check`. Use
+`status="passed"` only when the environment can run at least a minimal smoke
+path. Use `status="failed"` or `status="blocked"` when the check explains why
+execution cannot proceed.
+
+Generated import or executable names are starting points. If `pyhf` uses
+a different Python module, CLI binary, environment module, container, or wrapper
+script, adjust the check before concluding the solver is unavailable.
+
+## Expected Science Nodes
+
+- `science.package_check` for import/executable/version/smoke-test evidence
+- `science.computational_run` for solver execution, simulation, fitting, or numerical computation
+- `science.dataset_analysis` when the task primarily analyzes existing data
+- `science.parameter_sweep` when varying parameters, inputs, models, or solver settings
+- `science.validation_result` for convergence, units, schema, controls, or correctness checks
+- `science.claim` only after evidence paths or related nodes support the claim
+
+## Evidence Path Conventions
+
+- `simulations/inputs/` for generated or selected solver inputs
+- `simulations/logs/` for stdout, stderr, scheduler logs, or solver logs
+- `simulations/outputs/` for structured run outputs
+- `analyses/scripts/`, `analyses/logs/`, and `analyses/outputs/` for dataset analysis
+- `validation/environment/` for package checks
+- `validation/runs/` for convergence, unit, schema, or correctness sidecars
+- `figures/` for derived visualizations
+
+## Validation Checklist
+
+- Record package version, executable path, backend, module state, or container image when relevant.
+- Preserve input files and parameters that define the scientific state.
+- Capture units, coordinate conventions, timestep/mesh/basis/model settings, seeds, and convergence criteria when applicable.
+- Validate output schema and important physical or statistical invariants before recording a computed claim.
+- Link claims to run, analysis, sweep, and validation nodes rather than relying on prose.
+
+## Common Pitfalls
+
+- Do not treat the package card or knowledge URL as runtime availability.
+- Do not weaken solver tolerances, physical models, dataset filters, or convergence criteria to make a run pass unless the change is explicitly part of the scientific question.
+- Do not call a value `computed` unless the corresponding run or analysis happened in the current quest and evidence paths are recorded.
+- Do not copy package knowledge-base material into the quest without preserving its source and license context.

package/src/skills/science/references/packages/pyiron_base.md

@@ -0,0 +1,80 @@
+# pyiron Base Workflow Core
+
+## Catalog
+
+- Package id: `pyiron_base`
+- Domains: `materials_science`, `workflow_provenance`
+- Tags: `computational-materials-science`, `workflow-management`, `hpc`, `job-orchestration`, `hdf5`, `parameter-studies`
+- Knowledge URL: https://github.com/skilled-scipkg/pyiron_base
+- Source archive URL: https://github.com/skilled-scipkg/pyiron_base/archive/refs/heads/main.zip
+- Upstream project URL: https://github.com/pyiron/pyiron_base
+- Homepage: https://pyiron-base.readthedocs.io
+- Catalog source: FermiLink skilled-scipkg, commit `93f089a333a43089fb1a08a73c37d05fd6683214`
+
+## When To Consider
+
+pyiron_base provides core workflow, job orchestration, and HDF5-based data management for large-scale computational materials science studies across local and HPC resources.
+
+## DeepScientist Runtime Rule
+
+This card is package knowledge and routing context only. It does not mean the
+solver, Python module, CLI binary, compiled backend, license server, dataset, or
+HPC module is installed in the active environment. Before computed work, use
+`bash_exec(...)` to perform an import, executable, version, and smoke-test check
+appropriate for `pyiron_base`.
+
+## Package Check
+
+For CLI/HPC-oriented environments, check the executable or loaded module before
+running any expensive job:
+
+```bash
+command -v pyiron_base || true
+pyiron_base --version || true
+```
+
+If the package is available only through environment modules, record the module
+state and the exact executable path in `validation/environment/pyiron_base_doctor.json`.
+
+Record the result with `artifact.science(...)` as `science.package_check`. Use
+`status="passed"` only when the environment can run at least a minimal smoke
+path. Use `status="failed"` or `status="blocked"` when the check explains why
+execution cannot proceed.
+
+Generated import or executable names are starting points. If `pyiron_base` uses
+a different Python module, CLI binary, environment module, container, or wrapper
+script, adjust the check before concluding the solver is unavailable.
+
+## Expected Science Nodes
+
+- `science.package_check` for import/executable/version/smoke-test evidence
+- `science.computational_run` for solver execution, simulation, fitting, or numerical computation
+- `science.dataset_analysis` when the task primarily analyzes existing data
+- `science.parameter_sweep` when varying parameters, inputs, models, or solver settings
+- `science.validation_result` for convergence, units, schema, controls, or correctness checks
+- `science.claim` only after evidence paths or related nodes support the claim
+
+## Evidence Path Conventions
+
+- `simulations/inputs/` for generated or selected solver inputs
+- `simulations/logs/` for stdout, stderr, scheduler logs, or solver logs
+- `simulations/outputs/` for structured run outputs
+- `analyses/scripts/`, `analyses/logs/`, and `analyses/outputs/` for dataset analysis
+- `validation/environment/` for package checks
+- `validation/runs/` for convergence, unit, schema, or correctness sidecars
+- `figures/` for derived visualizations
+
+## Validation Checklist
+
+- Record package version, executable path, backend, module state, or container image when relevant.
+- Preserve input files and parameters that define the scientific state.
+- Capture units, coordinate conventions, timestep/mesh/basis/model settings, seeds, and convergence criteria when applicable.
+- Validate output schema and important physical or statistical invariants before recording a computed claim.
+- Link claims to run, analysis, sweep, and validation nodes rather than relying on prose.
+
+## Common Pitfalls
+
+- Do not treat the package card or knowledge URL as runtime availability.
+- Do not weaken solver tolerances, physical models, dataset filters, or convergence criteria to make a run pass unless the change is explicitly part of the scientific question.
+- Do not call a value `computed` unless the corresponding run or analysis happened in the current quest and evidence paths are recorded.
+- Do not copy package knowledge-base material into the quest without preserving its source and license context.