processforge 0.3.4__tar.gz → 0.3.8__tar.gz

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Files changed (123) hide show
  1. {processforge-0.3.4/src/processforge.egg-info → processforge-0.3.8}/PKG-INFO +1 -1
  2. {processforge-0.3.4 → processforge-0.3.8}/flowsheets/openmc/msre_eigenvalue.json +5 -5
  3. {processforge-0.3.4 → processforge-0.3.8}/pyproject.toml +1 -1
  4. {processforge-0.3.4 → processforge-0.3.8}/src/processforge/cli/__init__.py +1 -1
  5. processforge-0.3.8/src/processforge/cli/apply.py +210 -0
  6. {processforge-0.3.4 → processforge-0.3.8}/src/processforge/cli/common.py +45 -44
  7. {processforge-0.3.4 → processforge-0.3.8}/src/processforge/cli/display.py +55 -0
  8. {processforge-0.3.4 → processforge-0.3.8}/src/processforge/cli/init.py +89 -16
  9. {processforge-0.3.4 → processforge-0.3.8}/src/processforge/cli/plan.py +11 -3
  10. processforge-0.3.8/src/processforge/cli/run.py +109 -0
  11. processforge-0.3.8/src/processforge/compose.py +64 -0
  12. processforge-0.3.8/src/processforge/lock.py +74 -0
  13. {processforge-0.3.4 → processforge-0.3.8/src/processforge.egg-info}/PKG-INFO +1 -1
  14. {processforge-0.3.4 → processforge-0.3.8}/tests/test_cli.py +43 -143
  15. {processforge-0.3.4 → processforge-0.3.8}/tests/test_init.py +32 -14
  16. processforge-0.3.4/src/processforge/cli/apply.py +0 -238
  17. processforge-0.3.4/src/processforge/cli/run.py +0 -137
  18. processforge-0.3.4/src/processforge/compose.py +0 -114
  19. processforge-0.3.4/src/processforge/lock.py +0 -41
  20. {processforge-0.3.4 → processforge-0.3.8}/LICENSE +0 -0
  21. {processforge-0.3.4 → processforge-0.3.8}/MANIFEST.in +0 -0
  22. {processforge-0.3.4 → processforge-0.3.8}/README.md +0 -0
  23. {processforge-0.3.4 → processforge-0.3.8}/flowsheets/closed-loop-chain.json +0 -0
  24. {processforge-0.3.4 → processforge-0.3.8}/flowsheets/custom/crimson/MUWS_HB.json +0 -0
  25. {processforge-0.3.4 → processforge-0.3.8}/flowsheets/custom/simple_hyrdaulic_scheme.json +0 -0
  26. {processforge-0.3.4 → processforge-0.3.8}/flowsheets/festim/hydrogen_transport_1d.json +0 -0
  27. {processforge-0.3.4 → processforge-0.3.8}/flowsheets/hydraulic-chain.json +0 -0
  28. {processforge-0.3.4 → processforge-0.3.8}/setup.cfg +0 -0
  29. {processforge-0.3.4 → processforge-0.3.8}/src/processforge/__init__.py +0 -0
  30. {processforge-0.3.4 → processforge-0.3.8}/src/processforge/__main__.py +0 -0
  31. {processforge-0.3.4 → processforge-0.3.8}/src/processforge/_schema.py +0 -0
  32. {processforge-0.3.4 → processforge-0.3.8}/src/processforge/analysis/__init__.py +0 -0
  33. {processforge-0.3.4 → processforge-0.3.8}/src/processforge/analysis/dof.py +0 -0
  34. {processforge-0.3.4 → processforge-0.3.8}/src/processforge/cli/diagram.py +0 -0
  35. {processforge-0.3.4 → processforge-0.3.8}/src/processforge/cli/export_fmu.py +0 -0
  36. {processforge-0.3.4 → processforge-0.3.8}/src/processforge/cli/export_modelica.py +0 -0
  37. {processforge-0.3.4 → processforge-0.3.8}/src/processforge/cli/validate.py +0 -0
  38. {processforge-0.3.4 → processforge-0.3.8}/src/processforge/eo/__init__.py +0 -0
  39. {processforge-0.3.4 → processforge-0.3.8}/src/processforge/eo/backends/__init__.py +0 -0
  40. {processforge-0.3.4 → processforge-0.3.8}/src/processforge/eo/backends/base.py +0 -0
  41. {processforge-0.3.4 → processforge-0.3.8}/src/processforge/eo/backends/casadi_backend.py +0 -0
  42. {processforge-0.3.4 → processforge-0.3.8}/src/processforge/eo/backends/pyomo_backend.py +0 -0
  43. {processforge-0.3.4 → processforge-0.3.8}/src/processforge/eo/backends/scipy_backend.py +0 -0
  44. {processforge-0.3.4 → processforge-0.3.8}/src/processforge/eo/flowsheet.py +0 -0
  45. {processforge-0.3.4 → processforge-0.3.8}/src/processforge/eo/jacobian.py +0 -0
  46. {processforge-0.3.4 → processforge-0.3.8}/src/processforge/eo/mixin.py +0 -0
  47. {processforge-0.3.4 → processforge-0.3.8}/src/processforge/eo/solver.py +0 -0
  48. {processforge-0.3.4 → processforge-0.3.8}/src/processforge/eo/stream_var.py +0 -0
  49. {processforge-0.3.4 → processforge-0.3.8}/src/processforge/eo/units/__init__.py +0 -0
  50. {processforge-0.3.4 → processforge-0.3.8}/src/processforge/eo/units/flash_eo.py +0 -0
  51. {processforge-0.3.4 → processforge-0.3.8}/src/processforge/eo/units/heater_eo.py +0 -0
  52. {processforge-0.3.4 → processforge-0.3.8}/src/processforge/eo/units/pipes_eo.py +0 -0
  53. {processforge-0.3.4 → processforge-0.3.8}/src/processforge/eo/units/pump_eo.py +0 -0
  54. {processforge-0.3.4 → processforge-0.3.8}/src/processforge/eo/units/strainer_eo.py +0 -0
  55. {processforge-0.3.4 → processforge-0.3.8}/src/processforge/eo/units/valve_eo.py +0 -0
  56. {processforge-0.3.4 → processforge-0.3.8}/src/processforge/flowsheet.py +0 -0
  57. {processforge-0.3.4 → processforge-0.3.8}/src/processforge/fmu/__init__.py +0 -0
  58. {processforge-0.3.4 → processforge-0.3.8}/src/processforge/fmu/_fmi_vars.py +0 -0
  59. {processforge-0.3.4 → processforge-0.3.8}/src/processforge/fmu/builder.py +0 -0
  60. {processforge-0.3.4 → processforge-0.3.8}/src/processforge/fmu/slave_template.py +0 -0
  61. {processforge-0.3.4 → processforge-0.3.8}/src/processforge/modelica/__init__.py +0 -0
  62. {processforge-0.3.4 → processforge-0.3.8}/src/processforge/modelica/mo_writer.py +0 -0
  63. {processforge-0.3.4 → processforge-0.3.8}/src/processforge/modelica/omc_runner.py +0 -0
  64. {processforge-0.3.4 → processforge-0.3.8}/src/processforge/modelica/transpiler.py +0 -0
  65. {processforge-0.3.4 → processforge-0.3.8}/src/processforge/modelica/unit_equations.py +0 -0
  66. {processforge-0.3.4 → processforge-0.3.8}/src/processforge/pcl/__init__.py +0 -0
  67. {processforge-0.3.4 → processforge-0.3.8}/src/processforge/pcl/compiler.py +0 -0
  68. {processforge-0.3.4 → processforge-0.3.8}/src/processforge/pcl/namespace.py +0 -0
  69. {processforge-0.3.4 → processforge-0.3.8}/src/processforge/provenance.py +0 -0
  70. {processforge-0.3.4 → processforge-0.3.8}/src/processforge/providers/__init__.py +0 -0
  71. {processforge-0.3.4 → processforge-0.3.8}/src/processforge/providers/base.py +0 -0
  72. {processforge-0.3.4 → processforge-0.3.8}/src/processforge/providers/base_jacobian_mixin.py +0 -0
  73. {processforge-0.3.4 → processforge-0.3.8}/src/processforge/providers/cantera_jacobian.py +0 -0
  74. {processforge-0.3.4 → processforge-0.3.8}/src/processforge/providers/cantera_provider.py +0 -0
  75. {processforge-0.3.4 → processforge-0.3.8}/src/processforge/providers/container_client.py +0 -0
  76. {processforge-0.3.4 → processforge-0.3.8}/src/processforge/providers/coolprop_provider.py +0 -0
  77. {processforge-0.3.4 → processforge-0.3.8}/src/processforge/providers/festim_provider.py +0 -0
  78. {processforge-0.3.4 → processforge-0.3.8}/src/processforge/providers/jacobian_contributor.py +0 -0
  79. {processforge-0.3.4 → processforge-0.3.8}/src/processforge/providers/manager.py +0 -0
  80. {processforge-0.3.4 → processforge-0.3.8}/src/processforge/providers/modelica_jacobian.py +0 -0
  81. {processforge-0.3.4 → processforge-0.3.8}/src/processforge/providers/modelica_provider.py +0 -0
  82. {processforge-0.3.4 → processforge-0.3.8}/src/processforge/providers/openmc_provider.py +0 -0
  83. {processforge-0.3.4 → processforge-0.3.8}/src/processforge/providers/reference_state_registry.py +0 -0
  84. {processforge-0.3.4 → processforge-0.3.8}/src/processforge/providers/registry.py +0 -0
  85. {processforge-0.3.4 → processforge-0.3.8}/src/processforge/result.py +0 -0
  86. {processforge-0.3.4 → processforge-0.3.8}/src/processforge/result_schema.py +0 -0
  87. {processforge-0.3.4 → processforge-0.3.8}/src/processforge/schemas/__init__.py +0 -0
  88. {processforge-0.3.4 → processforge-0.3.8}/src/processforge/schemas/flowsheet_schema.json +0 -0
  89. {processforge-0.3.4 → processforge-0.3.8}/src/processforge/schemas/openmc/openmc_model.py +0 -0
  90. {processforge-0.3.4 → processforge-0.3.8}/src/processforge/simulate.py +0 -0
  91. {processforge-0.3.4 → processforge-0.3.8}/src/processforge/solver.py +0 -0
  92. {processforge-0.3.4 → processforge-0.3.8}/src/processforge/state.py +0 -0
  93. {processforge-0.3.4 → processforge-0.3.8}/src/processforge/thermo.py +0 -0
  94. {processforge-0.3.4 → processforge-0.3.8}/src/processforge/types.py +0 -0
  95. {processforge-0.3.4 → processforge-0.3.8}/src/processforge/units/__init__.py +0 -0
  96. {processforge-0.3.4 → processforge-0.3.8}/src/processforge/units/base.py +0 -0
  97. {processforge-0.3.4 → processforge-0.3.8}/src/processforge/units/cstr.py +0 -0
  98. {processforge-0.3.4 → processforge-0.3.8}/src/processforge/units/flash.py +0 -0
  99. {processforge-0.3.4 → processforge-0.3.8}/src/processforge/units/heater.py +0 -0
  100. {processforge-0.3.4 → processforge-0.3.8}/src/processforge/units/pfr.py +0 -0
  101. {processforge-0.3.4 → processforge-0.3.8}/src/processforge/units/pipes.py +0 -0
  102. {processforge-0.3.4 → processforge-0.3.8}/src/processforge/units/pump.py +0 -0
  103. {processforge-0.3.4 → processforge-0.3.8}/src/processforge/units/registry.py +0 -0
  104. {processforge-0.3.4 → processforge-0.3.8}/src/processforge/units/solver_unit.py +0 -0
  105. {processforge-0.3.4 → processforge-0.3.8}/src/processforge/units/strainer.py +0 -0
  106. {processforge-0.3.4 → processforge-0.3.8}/src/processforge/units/tank.py +0 -0
  107. {processforge-0.3.4 → processforge-0.3.8}/src/processforge/units/valve.py +0 -0
  108. {processforge-0.3.4 → processforge-0.3.8}/src/processforge/utils/__init__.py +0 -0
  109. {processforge-0.3.4 → processforge-0.3.8}/src/processforge/utils/flowsheet_diagram.py +0 -0
  110. {processforge-0.3.4 → processforge-0.3.8}/src/processforge/utils/mermaid_diagram.py +0 -0
  111. {processforge-0.3.4 → processforge-0.3.8}/src/processforge/utils/topology.py +0 -0
  112. {processforge-0.3.4 → processforge-0.3.8}/src/processforge/utils/unit_consistency.py +0 -0
  113. {processforge-0.3.4 → processforge-0.3.8}/src/processforge/utils/validate_flowsheet.py +0 -0
  114. {processforge-0.3.4 → processforge-0.3.8}/src/processforge/utils/validation.py +0 -0
  115. {processforge-0.3.4 → processforge-0.3.8}/src/processforge.egg-info/SOURCES.txt +0 -0
  116. {processforge-0.3.4 → processforge-0.3.8}/src/processforge.egg-info/dependency_links.txt +0 -0
  117. {processforge-0.3.4 → processforge-0.3.8}/src/processforge.egg-info/entry_points.txt +0 -0
  118. {processforge-0.3.4 → processforge-0.3.8}/src/processforge.egg-info/requires.txt +0 -0
  119. {processforge-0.3.4 → processforge-0.3.8}/src/processforge.egg-info/top_level.txt +0 -0
  120. {processforge-0.3.4 → processforge-0.3.8}/tests/test_festim_provider.py +0 -0
  121. {processforge-0.3.4 → processforge-0.3.8}/tests/test_providers.py +0 -0
  122. {processforge-0.3.4 → processforge-0.3.8}/tests/test_state.py +0 -0
  123. {processforge-0.3.4 → processforge-0.3.8}/tests/test_types.py +0 -0
@@ -1,6 +1,6 @@
1
1
  Metadata-Version: 2.4
2
2
  Name: processforge
3
- Version: 0.3.4
3
+ Version: 0.3.8
4
4
  Summary: A Python-based process simulation framework for chemical engineering applications.
5
5
  Author-email: Processforge Team <team@processforge.dev>
6
6
  License-Expression: BSD-3-Clause
@@ -17,7 +17,7 @@
17
17
  "id": 1,
18
18
  "density": 2.26,
19
19
  "density_units": "g/cm3",
20
- "temperature": 0.0,
20
+ "temperature": 300.0,
21
21
  "elements": [
22
22
  { "element": "C", "percent": 1.0, "percent_type": "ao" }
23
23
  ]
@@ -26,7 +26,7 @@
26
26
  "id": 2,
27
27
  "density": 9.0,
28
28
  "density_units": "g/cm3",
29
- "temperature": 0.0,
29
+ "temperature": 400.0,
30
30
  "elements": [
31
31
  { "element": "Ni", "percent": 0.72, "percent_type": "wo" },
32
32
  { "element": "Mo", "percent": 0.16, "percent_type": "wo" },
@@ -38,7 +38,7 @@
38
38
  "id": 3,
39
39
  "density": 2.2,
40
40
  "density_units": "g/cm3",
41
- "temperature": 0.0,
41
+ "temperature": 300.0,
42
42
  "depletable": true,
43
43
  "nuclides": [
44
44
  { "name": "Li7", "percent": 0.335000, "percent_type": "ao" },
@@ -55,7 +55,7 @@
55
55
  "id": 4,
56
56
  "density": 8.9,
57
57
  "density_units": "g/cm3",
58
- "temperature": 0.0,
58
+ "temperature": 300.0,
59
59
  "elements": [
60
60
  { "element": "Ni", "percent": 0.72, "percent_type": "ao" },
61
61
  { "element": "Cr", "percent": 0.20, "percent_type": "ao" },
@@ -66,7 +66,7 @@
66
66
  "id": 5,
67
67
  "density": 1.0e-4,
68
68
  "density_units": "g/cm3",
69
- "temperature": 0.0,
69
+ "temperature": 300.0,
70
70
  "nuclides": [
71
71
  { "name": "He4", "percent": 1.0, "percent_type": "ao" }
72
72
  ]
@@ -4,7 +4,7 @@ build-backend = "setuptools.build_meta"
4
4
 
5
5
  [project]
6
6
  name = "processforge"
7
- version = "0.3.4"
7
+ version = "0.3.8"
8
8
  description = "A Python-based process simulation framework for chemical engineering applications."
9
9
  readme = "README.md"
10
10
  license = "BSD-3-Clause"
@@ -31,7 +31,7 @@ def register_commands(app: typer.Typer) -> None:
31
31
  )(apply)
32
32
  app.command(
33
33
  "plan",
34
- help="Validate a flowsheet, run DOF analysis, structural diff, and generate a Mermaid diagram",
34
+ help="Validate a flowsheet, run DOF analysis, structural diff, container health check, and generate a Mermaid diagram",
35
35
  )(plan)
36
36
  app.command("diagram", help="Generate a flowsheet diagram")(diagram)
37
37
  app.command(
@@ -0,0 +1,210 @@
1
+ """``pf apply`` — state-based warm start with homotopy fallback."""
2
+
3
+ from __future__ import annotations
4
+
5
+ import os
6
+ import time
7
+ from typing import Literal
8
+
9
+ import typer
10
+ from loguru import logger
11
+
12
+ from ..eo import EOFlowsheet
13
+ from ..provenance import build_run_info
14
+ from ..result import save_results_zarr
15
+ from ..state import StateManager
16
+ from .common import (
17
+ build_divergence_report,
18
+ build_run_metadata,
19
+ check_providers,
20
+ display_backend,
21
+ flowsheet_basename,
22
+ load_state_manager,
23
+ log_residual_breakdown,
24
+ output_root,
25
+ require_existing_file,
26
+ save_snapshot,
27
+ validate_runtime_flowsheet,
28
+ write_divergence_report,
29
+ )
30
+
31
+ from .display import print_structural_diff
32
+
33
+
34
+ def apply(
35
+ flowsheet: str = typer.Argument(help="Path to the flowsheet JSON file"),
36
+ backend: Literal["scipy", "pyomo", "casadi"] | None = typer.Option(
37
+ None,
38
+ "--backend",
39
+ help="Override the flowsheet's simulation.backend",
40
+ ),
41
+ tolerance: float = typer.Option(
42
+ 1e-6,
43
+ "--tolerance",
44
+ help="Newton solver convergence tolerance (default: 1e-6)",
45
+ ),
46
+ max_iter: int = typer.Option(
47
+ 50,
48
+ "--max-iter",
49
+ help="Max Newton iterations (default: 50)",
50
+ ),
51
+ skip_homotopy: bool = typer.Option(
52
+ False,
53
+ "--skip-homotopy",
54
+ help="Disable homotopy fallback; cold-start only",
55
+ ),
56
+ ) -> None:
57
+ """Apply flowsheet: drift detection, warm-start, homotopy fallback, convergence guardrails."""
58
+ require_existing_file(flowsheet)
59
+ config = validate_runtime_flowsheet(flowsheet)
60
+
61
+ # Check provider availability (assumes any containers are already running)
62
+ check_providers(config, flowsheet)
63
+
64
+ base_name = flowsheet_basename(flowsheet)
65
+
66
+ sim_cfg = config.get("simulation", {})
67
+ mode = sim_cfg.get("mode", "steady")
68
+ if mode != "steady":
69
+ logger.error("pf apply is only supported for steady-state EO flowsheets.")
70
+ raise SystemExit(1)
71
+
72
+ outputs_dir = output_root()
73
+ os.makedirs(outputs_dir, exist_ok=True)
74
+ sm, state = load_state_manager(outputs_dir, base_name)
75
+
76
+ # Structural diff: detect topology changes
77
+ topology_changed = False
78
+ if state is not None:
79
+ diff = sm.detect_structural_diff(config, state)
80
+ print_structural_diff(diff)
81
+ topology_changed = bool(diff.get("added") or diff.get("removed"))
82
+ if topology_changed:
83
+ logger.warning(
84
+ "Topology changed (units added/removed). "
85
+ "Homotopy requires identical topology — falling back to cold start."
86
+ )
87
+
88
+ # Parameter drift (only meaningful when topology is unchanged)
89
+ drifted: list[str] = []
90
+ current_metadata = build_run_metadata(config, tolerance, max_iter, backend or "scipy")
91
+ if state is not None and not topology_changed:
92
+ mismatches = sm.validate_metadata(current_metadata, state)
93
+ if mismatches:
94
+ logger.warning(f"Metadata mismatch: {mismatches}")
95
+ drifted = sm.detect_drift(config, state)
96
+ if not drifted:
97
+ logger.info("No drift detected. System is already at the desired state.")
98
+ return
99
+ stream_drifts = [d for d in drifted if d.startswith("streams.")]
100
+ unit_drifts = [d for d in drifted if d.startswith("units.")]
101
+ logger.warning("Drift detected:")
102
+ if stream_drifts:
103
+ logger.warning(f" Stream drift : {stream_drifts}")
104
+ if unit_drifts:
105
+ logger.warning(f" Unit drift : {unit_drifts}")
106
+
107
+ # Build flowsheet; attach saved state for warm-start unless topology changed
108
+ fs = EOFlowsheet(config, backend=backend)
109
+ fs.saved_state = state if not topology_changed else None
110
+ fs.solver_tol = tolerance
111
+ fs.solver_max_iter = max_iter
112
+
113
+ logger.info("=== Running Apply (Steady-State EO) ===")
114
+ t0 = time.perf_counter()
115
+ results = fs.run()
116
+ elapsed = time.perf_counter() - t0
117
+
118
+ logger.info(
119
+ f"Direct solve completed in {elapsed:.2f}s (converged={fs.converged})."
120
+ )
121
+
122
+ if fs.converged:
123
+ snapshot_id = save_snapshot(
124
+ sm, config, fs.x_converged, fs.var_names,
125
+ metadata=current_metadata,
126
+ parent_snapshot_id=state.snapshot_id if state is not None and not topology_changed else None,
127
+ label="converged state",
128
+ )
129
+ run_info = build_run_info(config, x0=fs.x0, var_names=fs.var_names)
130
+ zarr_path = os.path.join(outputs_dir, f"{base_name}_results.zarr")
131
+ save_results_zarr(results, zarr_path, run_info=run_info)
132
+ logger.info("=== Apply Summary ===")
133
+ logger.info(" Status : CONVERGED")
134
+ logger.info(f" Final ||F|| : {fs.solver_stats.get('final_norm', '?'):.3e}")
135
+ logger.info(f" Iterations : {fs.solver_stats.get('iterations', '?')}")
136
+ logger.info(f" Backend : {display_backend(config, fs.backend)}")
137
+ logger.info(f" Snapshot ID : {snapshot_id}")
138
+ logger.info(f" Results zarr : {zarr_path}")
139
+ logger.info(f" Elapsed (s) : {elapsed:.2f}")
140
+ return
141
+
142
+ # Direct solve failed — try homotopy (only when topology is same and state exists)
143
+ if state is not None and not topology_changed and drifted and not skip_homotopy:
144
+ logger.warning("Direct solve failed. Attempting homotopy continuation...")
145
+ from ..eo.solver import EOSolver, solve_with_homotopy
146
+ from ..eo.flowsheet import EOFlowsheet as _EO
147
+ from ..providers.manager import teardown_providers
148
+
149
+ solver = EOSolver(backend=fs.backend, tol=tolerance, max_iter=max_iter)
150
+ tmp_fs = _EO(config, backend=backend)
151
+ manager = tmp_fs._build()
152
+ try:
153
+ x_hom, hom_converged, hom_stats = solve_with_homotopy(
154
+ tmp_fs, manager, solver, state, drifted
155
+ )
156
+ finally:
157
+ teardown_providers(tmp_fs._provider_map)
158
+
159
+ if hom_converged:
160
+ logger.info(
161
+ f"Homotopy converged: ||F||={hom_stats.get('final_norm', '?'):.3e}, "
162
+ f"iterations={hom_stats.get('iterations', '?')}"
163
+ )
164
+ save_snapshot(
165
+ sm, config, x_hom, fs.var_names,
166
+ metadata=current_metadata,
167
+ parent_snapshot_id=state.snapshot_id if state is not None and not topology_changed else None,
168
+ label="homotopy solution",
169
+ )
170
+ run_info = build_run_info(config, x0=fs.x0, var_names=fs.var_names)
171
+ save_results_zarr(
172
+ results,
173
+ os.path.join(outputs_dir, f"{base_name}_results.zarr"),
174
+ run_info=run_info,
175
+ )
176
+ logger.info("Homotopy apply succeeded. New snapshot saved.")
177
+ return
178
+
179
+ # Both failed — auto-revert and write divergence report
180
+ logger.error("Homotopy also failed to converge.")
181
+ prev_id = state.snapshot_id if state is not None else "unknown"
182
+ sm.rollback(1)
183
+ logger.warning(f"Reverted .pfstate to snapshot before {prev_id}.")
184
+ breakdown = log_residual_breakdown(fs)
185
+ divergence = build_divergence_report(
186
+ drifted_params=drifted,
187
+ solver_stats=hom_stats,
188
+ x_last=x_hom,
189
+ var_names=fs.var_names,
190
+ breakdown=breakdown,
191
+ )
192
+ else:
193
+ # Cold start also failed; no rollback (nothing to revert to)
194
+ if not drifted and state is None:
195
+ logger.error("Cold-start solve failed to converge (no prior snapshot).")
196
+ elif skip_homotopy:
197
+ logger.error("Cold-start solve failed to converge (--skip-homotopy).")
198
+ else:
199
+ logger.error("Cold-start solve failed to converge.")
200
+ breakdown = log_residual_breakdown(fs)
201
+ divergence = build_divergence_report(
202
+ drifted_params=[],
203
+ solver_stats=fs.solver_stats,
204
+ x_last=getattr(fs, "x_converged", []),
205
+ var_names=getattr(fs, "var_names", []),
206
+ breakdown=breakdown,
207
+ )
208
+
209
+ write_divergence_report(outputs_dir, base_name, divergence)
210
+ raise SystemExit(1)
@@ -98,6 +98,23 @@ def build_run_metadata(config: dict, solver_tol: float, solver_max_iter: int, ba
98
98
  }
99
99
 
100
100
 
101
+ def display_backend(config: dict, eo_backend: str) -> str:
102
+ """Resolve the backend label shown in run/apply summaries.
103
+
104
+ When a flowsheet delegates its computation to one or more providers
105
+ (e.g. ``openmc``, ``cantera``), the provider type is the engine that
106
+ actually ran the simulation — report that rather than the EO solver
107
+ backend (which is a no-op for provider-driven flowsheets). Falls back
108
+ to the EO solver backend when no providers are declared.
109
+ """
110
+ provider_types = sorted(
111
+ {p.get("type") for p in config.get("providers", {}).values() if p.get("type")}
112
+ )
113
+ if provider_types:
114
+ return "+".join(provider_types)
115
+ return eo_backend
116
+
117
+
101
118
  def extract_providers(flowsheet_path: str) -> dict:
102
119
  """Read flowsheet JSON and return the raw providers dict."""
103
120
  try:
@@ -128,6 +145,21 @@ def load_state_manager(outputs_dir: str, base_name: str) -> tuple[StateManager,
128
145
  # Provider checking
129
146
  # ---------------------------------------------------------------------------
130
147
 
148
+ def is_local_provider_url(url: str | None) -> bool:
149
+ """Return True if *url* points at a locally-managed provider.
150
+
151
+ A provider is considered local — and thus a candidate for ``pf init`` to
152
+ generate docker-compose and pull its image — when it has no explicit URL
153
+ or its URL points at localhost / 127.0.0.1 / 0.0.0.0. Any other URL is
154
+ treated as an externally-managed (cloud / remote) provider that
155
+ ``pf init`` must not try to spin up or pull an image for.
156
+ """
157
+ if not url:
158
+ return True
159
+ lowered = url.lower()
160
+ return any(token in lowered for token in ("localhost", "127.0.0.1", "0.0.0.0"))
161
+
162
+
131
163
  def _resolve_provider_url(cfg: dict, ptype: str) -> str:
132
164
  """Build the provider URL, falling back to the default port."""
133
165
  from ..providers.registry import get_provider_default_port
@@ -139,6 +171,19 @@ def _resolve_provider_url(cfg: dict, ptype: str) -> str:
139
171
  return url
140
172
 
141
173
 
174
+ def _ping_provider_health(url: str, timeout: int = 5) -> tuple[bool, "dict | str"]:
175
+ """GET ``{url}/health`` and return ``(ok, payload_or_error)``.
176
+
177
+ Returns the parsed JSON health payload on success, or the error string on
178
+ failure (unreachable service, timeout, or non-JSON response).
179
+ """
180
+ try:
181
+ with urllib.request.urlopen(f"{url.rstrip('/')}/health", timeout=timeout) as resp:
182
+ return True, json.loads(resp.read().decode())
183
+ except (urllib.error.URLError, OSError, TimeoutError, ValueError) as exc:
184
+ return False, str(exc)
185
+
186
+
142
187
  def check_providers(
143
188
  config: dict,
144
189
  flowsheet_path: str,
@@ -203,50 +248,6 @@ def check_providers(
203
248
  raise SystemExit(1)
204
249
 
205
250
 
206
- def has_containerized_providers(config: dict) -> bool:
207
- """Return True if any declared provider runs in a Docker container."""
208
- from ..providers.registry import is_containerized
209
-
210
- return any(
211
- is_containerized(cfg.get("type", ""))
212
- for cfg in config.get("providers", {}).values()
213
- )
214
-
215
-
216
- def wait_for_provider_health(config: dict, timeout: int = 30) -> None:
217
- """Poll ``/health`` for each localhost containerized provider until ready.
218
-
219
- Only providers whose resolved URL host is ``localhost``/``127.0.0.1`` are
220
- waited on — remote providers are assumed to be managed elsewhere.
221
- """
222
- import time
223
- import urllib.parse
224
-
225
- from ..providers.registry import is_containerized
226
-
227
- providers = config.get("providers", {})
228
- deadline = time.time() + timeout
229
- for name, cfg in providers.items():
230
- if not is_containerized(cfg.get("type", "")):
231
- continue
232
- url = _resolve_provider_url(cfg, cfg.get("type", ""))
233
- host = urllib.parse.urlparse(url).hostname
234
- if host not in ("localhost", "127.0.0.1"):
235
- continue
236
- health = f"{url}/health"
237
- while time.time() < deadline:
238
- try:
239
- urllib.request.urlopen(health, timeout=2)
240
- logger.info(f"Provider '{name}' ready at {url}")
241
- break
242
- except (urllib.error.URLError, OSError):
243
- time.sleep(1)
244
- else:
245
- logger.warning(
246
- f"Provider '{name}' not ready at {url} after {timeout}s."
247
- )
248
-
249
-
250
251
  # ---------------------------------------------------------------------------
251
252
  # Divergence reports
252
253
  # ---------------------------------------------------------------------------
@@ -53,6 +53,61 @@ def print_unit_mismatches(mismatches: list[Any]) -> None:
53
53
  logger.warning(f"Unit annotation — stream '{m.stream_name}'.{m.property_name}: {m.message}")
54
54
 
55
55
 
56
+ def print_provider_health(config: dict) -> list[str]:
57
+ """Log per-provider reachability for flowsheets using Docker containers.
58
+
59
+ For each provider declared in *config*:
60
+
61
+ * containerized providers are probed via ``GET /health`` and reported with
62
+ their URL, ``status``, and ``provider_type`` from the health payload;
63
+ * pip-installable providers are reported as importable or not.
64
+
65
+ Returns a list of failure messages — one per unreachable containerized
66
+ provider (empty means every provider is healthy/available).
67
+ """
68
+ import importlib
69
+
70
+ from ..providers.registry import is_containerized, _PROVIDER_CATALOG
71
+
72
+ providers = config.get("providers", {})
73
+ logger.info("=== Provider / Container Health ===")
74
+ failures: list[str] = []
75
+ if not providers:
76
+ logger.info(" No providers declared.")
77
+ return failures
78
+
79
+ for name, cfg in providers.items():
80
+ ptype = cfg.get("type", "")
81
+ if is_containerized(ptype):
82
+ from .common import _resolve_provider_url, _ping_provider_health
83
+
84
+ url = _resolve_provider_url(cfg, ptype)
85
+ ok, info = _ping_provider_health(url, timeout=5)
86
+ if ok:
87
+ payload = info if isinstance(info, dict) else {}
88
+ status = payload.get("status", "?")
89
+ provider_type = payload.get("provider_type", "?")
90
+ logger.info(
91
+ f" [OK] {name} [{ptype}] {url} — status={status} provider_type={provider_type}"
92
+ )
93
+ else:
94
+ msg = f" [ERR] {name} [{ptype}] {url} — unreachable: {info}"
95
+ logger.error(msg)
96
+ failures.append(f"Provider '{name}' unreachable at {url}: {info}")
97
+ else:
98
+ catalog = _PROVIDER_CATALOG.get(ptype, {})
99
+ module = catalog.get("module", "")
100
+ try:
101
+ importlib.util.find_spec(module)
102
+ logger.info(f" [OK] {name} [{ptype}] (pip — importable)")
103
+ except (ModuleNotFoundError, ValueError):
104
+ dep = catalog.get("optional_dep")
105
+ hint = f"pip install 'processforge[{dep}]'" if dep else "built-in"
106
+ logger.warning(f" [WARN] {name} [{ptype}] — not installed ({hint})")
107
+
108
+ return failures
109
+
110
+
56
111
  def print_structural_diff(diff: dict) -> None:
57
112
  """Print a +/~/- structural diff of units."""
58
113
  logger.info("=== Structural Diff vs. Saved State ===")
@@ -11,7 +11,56 @@ import subprocess
11
11
  import typer
12
12
  from loguru import logger
13
13
 
14
- from .common import extract_providers
14
+ from .common import extract_providers, is_local_provider_url
15
+ from ..lock import flowsheet_env_dir, read_lock
16
+
17
+
18
+ def _migrate_legacy_env(pf_dir: str) -> None:
19
+ """Move a legacy root-level lock.json / docker-compose.yml into a per-flowsheet dir.
20
+
21
+ Older processforge stored a single environment at ``.processforge/lock.json``
22
+ and ``.processforge/docker-compose.yml``. This relocates those into the hashed
23
+ env dir derived from the flowsheet recorded in the legacy lock, so an existing
24
+ repo keeps its provider environment after upgrading.
25
+ """
26
+ legacy_lock = os.path.join(pf_dir, "lock.json")
27
+ legacy_compose = os.path.join(pf_dir, "docker-compose.yml")
28
+ if not (os.path.exists(legacy_lock) or os.path.exists(legacy_compose)):
29
+ return
30
+
31
+ recorded = None
32
+ if os.path.exists(legacy_lock):
33
+ try:
34
+ recorded = read_lock(pf_dir).get("flowsheet")
35
+ except Exception:
36
+ recorded = None
37
+
38
+ if recorded and os.path.exists(recorded):
39
+ env_dir = flowsheet_env_dir(pf_dir, recorded)
40
+ else:
41
+ base = os.path.splitext(os.path.basename(recorded or "legacy"))[0] or "legacy"
42
+ env_dir = os.path.join(pf_dir, base)
43
+ logger.warning(
44
+ "Migrating legacy .processforge/lock.json + docker-compose.yml into "
45
+ f"'{os.path.relpath(env_dir, pf_dir)}/' (recorded flowsheet not found on "
46
+ "disk — re-run `pf init <flowsheet.json>` to restore the correct env dir)."
47
+ )
48
+
49
+ if os.path.exists(env_dir):
50
+ logger.warning(
51
+ f"Migration target {os.path.relpath(env_dir, pf_dir)}/ already exists — "
52
+ "skipping legacy migration."
53
+ )
54
+ return
55
+
56
+ os.makedirs(env_dir, exist_ok=True)
57
+ for src in (legacy_lock, legacy_compose):
58
+ if os.path.exists(src):
59
+ shutil.move(src, os.path.join(env_dir, os.path.basename(src)))
60
+ logger.info(
61
+ "Migrated legacy .processforge/ environment into per-flowsheet dir "
62
+ f"'{os.path.relpath(env_dir, pf_dir)}/'."
63
+ )
15
64
 
16
65
 
17
66
  def init(
@@ -42,6 +91,11 @@ def init(
42
91
  os.makedirs(pf_dir, exist_ok=True)
43
92
  os.makedirs(outputs_dir, exist_ok=True)
44
93
 
94
+ # Migrate a legacy single-environment layout (.processforge/lock.json and
95
+ # .processforge/docker-compose.yml at the root) into a per-flowsheet env
96
+ # dir so existing repos aren't silently broken by the new structure.
97
+ _migrate_legacy_env(pf_dir)
98
+
45
99
  # Remove stale .pfstate snapshot directories from outputs/
46
100
  stale_count = 0
47
101
  for entry in os.listdir(outputs_dir):
@@ -84,21 +138,32 @@ def init(
84
138
 
85
139
  # Categorize providers
86
140
  pip_providers: dict[str, dict] = {}
87
- docker_providers: dict[str, dict] = {}
141
+ local_docker_providers: dict[str, dict] = {}
142
+ remote_docker_providers: dict[str, dict] = {}
88
143
  for name, cfg in providers.items():
89
144
  ptype = cfg.get("type", "")
90
145
  if is_containerized(ptype):
91
146
  url = cfg.get("url")
92
- if not url:
147
+ if is_local_provider_url(url):
93
148
  port = get_provider_default_port(ptype) or 9000
94
- url = f"http://localhost:{port}"
95
- docker_providers[name] = {
96
- "type": ptype,
97
- "url": url,
98
- "docker_image": cfg.get("docker_image") or get_provider_docker_image(ptype),
99
- "port": get_provider_default_port(ptype),
100
- }
101
- logger.info(f" {name}: type={ptype}, url={url} (Docker)")
149
+ if not url:
150
+ url = f"http://localhost:{port}"
151
+ local_docker_providers[name] = {
152
+ "type": ptype,
153
+ "url": url,
154
+ "docker_image": cfg.get("docker_image") or get_provider_docker_image(ptype),
155
+ "port": port,
156
+ }
157
+ logger.info(f" {name}: type={ptype}, url={url} (Docker, local)")
158
+ else:
159
+ remote_docker_providers[name] = {
160
+ "type": ptype,
161
+ "url": url,
162
+ "docker_image": cfg.get("docker_image") or get_provider_docker_image(ptype),
163
+ }
164
+ logger.info(
165
+ f" {name}: type={ptype}, url={url} (Docker, remote — skipping compose)"
166
+ )
102
167
  else:
103
168
  pip_providers[name] = {"type": ptype}
104
169
  logger.info(f" {name}: type={ptype} (pip)")
@@ -116,15 +181,19 @@ def init(
116
181
  hint = f"pip install 'processforge[{dep}]'" if dep else "built-in"
117
182
  logger.warning(f" {name} — not installed. Install with: {hint}")
118
183
 
119
- # Generate compose for Docker providers
120
- if docker_providers:
121
- compose_path = os.path.join(pf_dir, "docker-compose.yml")
184
+ # Generate compose + pull images only for locally-managed Docker providers.
185
+ # Providers with an explicit remote URL are assumed to be running elsewhere
186
+ # (e.g. a cloud deployment of the ghcr.io image) and are not touched here.
187
+ if local_docker_providers:
188
+ compose_path = os.path.join(
189
+ flowsheet_env_dir(pf_dir, flowsheet_path), "docker-compose.yml"
190
+ )
122
191
  if os.path.exists(compose_path):
123
192
  logger.warning(
124
193
  f"Environment already initialized — reinitializing from {flowsheet_path}"
125
194
  )
126
195
 
127
- generate_compose(pf_dir, docker_providers, outputs_dir)
196
+ generate_compose(pf_dir, local_docker_providers, outputs_dir, flowsheet=flowsheet_path)
128
197
  logger.info(f"Generated {compose_path}")
129
198
 
130
199
  # Attempt docker compose pull — stream progress live
@@ -155,6 +224,10 @@ def init(
155
224
  )
156
225
  except subprocess.TimeoutExpired:
157
226
  logger.warning("docker compose pull timed out after 600s.")
227
+ elif remote_docker_providers:
228
+ logger.info(
229
+ "All containerized providers use remote URLs — skipping Docker setup."
230
+ )
158
231
  else:
159
232
  logger.info("No containerized providers — skipping Docker setup.")
160
233
 
@@ -177,5 +250,5 @@ def init(
177
250
  from .. import __version__ as pf_version
178
251
 
179
252
  write_lock(pf_dir, flowsheet_path, lock_providers, pf_version)
180
- logger.info(f"Wrote {os.path.join(pf_dir, 'lock.json')}")
253
+ logger.info(f"Wrote {os.path.join(flowsheet_env_dir(pf_dir, flowsheet_path), 'lock.json')}")
181
254
  logger.info(".processforge/ initialised successfully.")
@@ -18,7 +18,12 @@ from .common import (
18
18
  require_existing_file,
19
19
  validate_snapshot_config,
20
20
  )
21
- from .display import print_dof_report, print_structural_diff, print_unit_mismatches
21
+ from .display import (
22
+ print_dof_report,
23
+ print_provider_health,
24
+ print_structural_diff,
25
+ print_unit_mismatches,
26
+ )
22
27
 
23
28
 
24
29
  def plan(
@@ -116,7 +121,10 @@ def plan(
116
121
  logger.info(" Warm-start available : No snapshot found")
117
122
  logger.info(" Homotopy eligible : No (cold start)")
118
123
 
119
- # Step 7: Mermaid diagram
124
+ # Step 7: Provider / container health check
125
+ health_failures = print_provider_health(config)
126
+
127
+ # Step 8: Mermaid diagram
120
128
  if not no_diagram:
121
129
  diagram_output_dir = output_dir or "diagrams"
122
130
  os.makedirs(diagram_output_dir, exist_ok=True)
@@ -129,5 +137,5 @@ def plan(
129
137
 
130
138
  # Exit non-zero on hard errors
131
139
  hard_errors = [m for m in mismatches if not m.compatible]
132
- if hard_errors or report.system_dof < 0:
140
+ if hard_errors or report.system_dof < 0 or health_failures:
133
141
  raise SystemExit(1)