@researai/deepscientist 1.5.17 → 1.6.0

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

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+# OpenMM Molecular Dynamics Toolkit
+
+## Catalog
+
+- Package id: `openmm`
+- Domains: `computational_chemistry`, `molecular_dynamics`
+- Tags: `molecular-dynamics`, `molecular-simulation`, `computational-chemistry`, `biophysics`, `gpu-acceleration`
+- Knowledge URL: https://github.com/skilled-scipkg/openmm
+- Source archive URL: https://github.com/skilled-scipkg/openmm/archive/refs/heads/master.zip
+- Upstream project URL: https://github.com/openmm/openmm
+- Homepage: https://github.com/openmm/openmm
+- Catalog source: FermiLink skilled-scipkg, commit `93f089a333a43089fb1a08a73c37d05fd6683214`
+
+## When To Consider
+
+OpenMM is a high-performance molecular dynamics toolkit for biomolecular simulation, offering flexible custom forces and integrators with fast GPU execution through Python and C++ interfaces.
+
+## 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 `openmm`.
+
+## Package Check
+
+For CLI/HPC-oriented environments, check the executable or loaded module before
+running any expensive job:
+
+```bash
+command -v openmm || true
+openmm --version || true
+```
+
+If the package is available only through environment modules, record the module
+state and the exact executable path in `validation/environment/openmm_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 `openmm` 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/openmoc.md

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+# OpenMOC Reactor Physics Solver
+
+## Catalog
+
+- Package id: `openmoc`
+- Domains: `computational_science`
+- Tags: `openmoc`, `nuclear`, `reactor-physics`, `neutron-transport`, `moc`, `core-simulation`
+- Knowledge URL: https://github.com/skilled-scipkg/OpenMOC
+- Source archive URL: https://github.com/skilled-scipkg/OpenMOC/archive/refs/heads/develop.zip
+- Upstream project URL: https://github.com/mit-crpg/OpenMOC
+- Homepage: https://mit-crpg.github.io/OpenMOC/
+- Catalog source: FermiLink skilled-scipkg, commit `93f089a333a43089fb1a08a73c37d05fd6683214`
+
+## When To Consider
+
+OpenMOC is a deterministic method-of-characteristics simulator for neutron transport in nuclear reactors, computing flux, power distribution, and multiplication factors for fixed-source and eigenvalue problems.
+
+## 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 `openmoc`.
+
+## Package Check
+
+Use a package-specific import, executable, or module check and save the result
+under `validation/environment/openmoc_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 `openmoc` 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/openmx.md

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+# OpenMX Materials DFT Package
+
+## Catalog
+
+- Package id: `openmx`
+- Domains: `quantum_chemistry`, `materials_science`, `workflow_provenance`
+- Tags: `openmx`, `dft`, `electronic-structure`, `materials-science`, `pseudopotentials`, `hpc`
+- Knowledge URL: https://github.com/skilled-scipkg/openmx
+- Source archive URL: https://github.com/skilled-scipkg/openmx/archive/refs/heads/main.zip
+- Upstream project URL: https://www.openmx-square.org/openmx3.9.tar.gz
+- Homepage: https://www.openmx-square.org/
+- Catalog source: FermiLink skilled-scipkg, commit `93f089a333a43089fb1a08a73c37d05fd6683214`
+
+## When To Consider
+
+OpenMX is an open-source DFT package for nano-scale material simulations based on norm-conserving pseudopotentials and pseudo-atomic localized basis functions. It is designed for large-scale parallel electronic-structure calculations with MPI or hybrid MPI/OpenMP execution across bulk, surface, interface, liquid, and low-dimensional materials.
+
+## 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 `openmx`.
+
+## Package Check
+
+For CLI/HPC-oriented environments, check the executable or loaded module before
+running any expensive job:
+
+```bash
+command -v openmx || true
+openmx --version || true
+```
+
+If the package is available only through environment modules, record the module
+state and the exact executable path in `validation/environment/openmx_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 `openmx` 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/opensees.md

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+# OpenSees Earthquake Engineering Simulator
+
+## Catalog
+
+- Package id: `opensees`
+- Domains: `finite_element_engineering`
+- Tags: `earthquake-engineering`, `structural-mechanics`, `finite-element`, `seismic-analysis`, `civil-engineering`
+- Knowledge URL: https://github.com/skilled-scipkg/OpenSees
+- Source archive URL: https://github.com/skilled-scipkg/OpenSees/archive/refs/heads/master.zip
+- Upstream project URL: https://github.com/OpenSees/OpenSees
+- Homepage: https://github.com/OpenSees/OpenSees
+- Catalog source: FermiLink skilled-scipkg, commit `93f089a333a43089fb1a08a73c37d05fd6683214`
+
+## When To Consider
+
+OpenSees is a finite element platform for nonlinear structural and geotechnical analysis, widely used to model seismic response, time history behavior, and performance based earthquake engineering 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 `opensees`.
+
+## Package Check
+
+For CLI/HPC-oriented environments, check the executable or loaded module before
+running any expensive job:
+
+```bash
+command -v opensees || true
+opensees --version || true
+```
+
+If the package is available only through environment modules, record the module
+state and the exact executable path in `validation/environment/opensees_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 `opensees` 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/opensn.md

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+# OpenSn Linear Boltzmann Solver
+
+## Catalog
+
+- Package id: `opensn`
+- Domains: `workflow_provenance`
+- Tags: `neutron-transport`, `radiation-transport`, `boltzmann-equation`, `discrete-ordinates`, `hpc`, `scientific-simulation`
+- Knowledge URL: https://github.com/skilled-scipkg/opensn
+- Source archive URL: https://github.com/skilled-scipkg/opensn/archive/refs/heads/main.zip
+- Upstream project URL: https://github.com/Open-Sn/opensn
+- Homepage: https://open-sn.github.io/opensn/
+- Catalog source: FermiLink skilled-scipkg, commit `93f089a333a43089fb1a08a73c37d05fd6683214`
+
+## When To Consider
+
+OpenSn is a massively parallel scientific simulation engine that solves the linear Boltzmann equation using deterministic discrete-ordinates transport methods.
+
+## 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 `opensn`.
+
+## Package Check
+
+For CLI/HPC-oriented environments, check the executable or loaded module before
+running any expensive job:
+
+```bash
+command -v opensn || true
+opensn --version || true
+```
+
+If the package is available only through environment modules, record the module
+state and the exact executable path in `validation/environment/opensn_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 `opensn` 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/opm-simulators.md

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+# OPM Flow Reservoir Simulator
+
+## Catalog
+
+- Package id: `opm-simulators`
+- Domains: `computational_science`
+- Tags: `reservoir-simulation`, `porous-media`, `black-oil`, `co2-storage`, `hydrogen-storage`, `well-modeling`
+- Knowledge URL: https://github.com/skilled-scipkg/opm-simulators
+- Source archive URL: https://github.com/skilled-scipkg/opm-simulators/archive/refs/heads/master.zip
+- Upstream project URL: https://github.com/OPM/opm-simulators
+- Homepage: http://www.opm-project.org
+- Catalog source: FermiLink skilled-scipkg, commit `93f089a333a43089fb1a08a73c37d05fd6683214`
+
+## When To Consider
+
+Open Porous Media simulators provide fully implicit reservoir modeling for black-oil production, CO2 and hydrogen storage, thermal, solvent, and polymer processes using Eclipse-compatible input decks at industrial scale.
+
+## 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 `opm-simulators`.
+
+## Package Check
+
+Use a package-specific import, executable, or module check and save the result
+under `validation/environment/opm-simulators_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 `opm-simulators` 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/oqupy.md

@@ -0,0 +1,73 @@
+# OQuPy
+
+## Catalog
+
+- Package id: `oqupy`
+- Domains: `computational_science`
+- Tags: `open-quantum-systems`, `non-markovian`, `process-tensor`
+- Knowledge URL: https://github.com/skilled-scipkg/OQuPy
+- Source archive URL: https://github.com/skilled-scipkg/OQuPy/archive/refs/heads/main.zip
+- Upstream project URL: https://github.com/tempoCollaboration/OQuPy
+- Homepage: https://oqupy.readthedocs.io
+- Catalog source: FermiLink skilled-scipkg, commit `93f089a333a43089fb1a08a73c37d05fd6683214`
+
+## When To Consider
+
+Open Quantum Systems in Python package focused on non-Markovian process-tensor methods and environment-driven quantum dynamics.
+
+## 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 `oqupy`.
+
+## Package Check
+
+Use a package-specific import, executable, or module check and save the result
+under `validation/environment/oqupy_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 `oqupy` 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/packmol.md

@@ -0,0 +1,80 @@
+# Packmol Molecular Configuration Builder
+
+## Catalog
+
+- Package id: `packmol`
+- Domains: `computational_chemistry`, `molecular_dynamics`
+- Tags: `molecular-dynamics`, `molecule-packing`, `initial-configuration`, `computational-chemistry`, `structure-preparation`
+- Knowledge URL: https://github.com/skilled-scipkg/packmol
+- Source archive URL: https://github.com/skilled-scipkg/packmol/archive/refs/heads/master.zip
+- Upstream project URL: https://github.com/m3g/packmol
+- Homepage: http://m3g.github.io/packmol
+- Catalog source: FermiLink skilled-scipkg, commit `93f089a333a43089fb1a08a73c37d05fd6683214`
+
+## When To Consider
+
+Packmol generates initial molecular dynamics coordinates by packing molecules into user-defined regions while satisfying minimum-distance constraints to prevent destabilizing atomic overlaps.
+
+## 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 `packmol`.
+
+## Package Check
+
+For CLI/HPC-oriented environments, check the executable or loaded module before
+running any expensive job:
+
+```bash
+command -v packmol || true
+packmol --version || true
+```
+
+If the package is available only through environment modules, record the module
+state and the exact executable path in `validation/environment/packmol_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 `packmol` 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.