Merge pull request #2945 to enhance output options

Enhance options for output writing

Author: rwest

documentation/source/users/rmg/input.rst

@@ -1073,13 +1073,17 @@ Miscellaneous options::
         units='si',
         generateOutputHTML=True,
         generatePlots=False,
-		generatePESDiagrams=False,
+        generatePESDiagrams=False,
         saveSimulationProfiles=True,
         verboseComments=False,
         saveEdgeSpecies=True,
         keepIrreversible=True,
         trimolecularProductReversible=False,
-        saveSeedModulus=-1
+        saveSeedModulus=-1,
+        generateChemkin=True,
+        generateRMSYAML=True,
+        generateCanteraYAML1=False,
+        generateCanteraYAML2=False,
     )
 
 The ``name`` field is the name of any generated seed mechanisms
@@ -1099,16 +1103,59 @@ Setting ``generatePESDiagrams`` to ``True`` will generate potential energy surfa
 
 Setting ``saveSimulationProfiles`` to ``True`` will make RMG save csv files of the simulation in .csv files in the ``solver/`` folder.  The filename will be ``simulation_1_26.csv`` where the first number corresponds to the reaciton system, and the second number corresponds to the total number of species at the point of the simulation.  Therefore, the highest second number will indicate the latest simulation that RMG has complete while enlarging the core model.  The information inside the csv file will provide the time, reactor volume in m^3, as well as mole fractions of the individual species.
 
-Setting ``verboseComments`` to ``True`` will make RMG generate chemkin files with complete verbose commentary for the kinetic and thermo parameters.  This will be helpful in debugging what values are being averaged for the kinetics.  Note that this may produce very large files.
+Setting ``verboseComments`` to ``True`` will make RMG generate chemkin files with complete verbose commentary for the kinetic and thermo parameters.  This will be helpful in debugging what values are being averaged for the kinetics.  Note that this may produce very large files.  This is a global fallback; individual writers can override it (see below).
 
-Setting ``saveEdgeSpecies`` to ``True`` will make RMG generate chemkin files of the edge reactions in addition to the core model in files such as ``chem_edge.inp`` and ``chem_edge_annotated.inp`` files located inside the ``chemkin`` folder.  These files will be helpful in viewing RMG's estimate for edge reactions and seeing if certain reactions one expects are actually in the edge or not.
+Setting ``saveEdgeSpecies`` to ``True`` will make RMG generate chemkin files of the edge reactions in addition to the core model in files such as ``chem_edge.inp`` and ``chem_edge_annotated.inp`` files located inside the ``chemkin`` folder.  These files will be helpful in viewing RMG's estimate for edge reactions and seeing if certain reactions one expects are actually in the edge or not.  This is a global fallback; individual writers can override it (see below).
 
 Setting ``keepIrreversible`` to ``True`` will make RMG import library reactions as is, whether they are reversible or irreversible in the library. Otherwise, if ``False`` (default value), RMG will force all library reactions to be reversible, and will assign the forward rate from the relevant library.
 
 Setting ``trimolecularProductReversible`` to ``False`` will not allow families with three products to react in the reverse direction. Default is ``True``.
 
 Setting ``saveSeedModulus`` to ``-1`` will only save the seed from the last iteration at the end of an RMG job. Alternatively, the seed can be saved every ``n`` iterations by setting ``saveSeedModulus`` to ``n``.
 
+Per-writer Output Configuration
+--------------------------------
+
+Each of the following options controls a separate output-format writer.  Each
+accepts ``True``, ``False``, or a Python dict with optional keys:
+
+* ``'saveInterval'`` *(int)* — positive N writes every N iterations (iteration
+  numbering starts at 0); ``-1`` writes only at the very end of the run.
+  Defaults to ``1`` (every iteration) for writers that are on by default.
+* ``'verboseComments'`` *(bool, optional)* — overrides the global
+  ``verboseComments`` flag for this writer only.
+* ``'saveEdge'`` *(bool, optional)* — overrides the global ``saveEdgeSpecies``
+  flag for this writer only.
+
+Examples::
+
+    # Chemkin: save only at the end, with verbose comments and edge species
+    generateChemkin={'saveInterval': -1, 'verboseComments': True, 'saveEdge': True}
+
+    # RMS YAML: save every 5 iterations
+    generateRMSYAML={'saveInterval': 5}
+
+    # Cantera YAML v2: save every iteration with verbose comments
+    generateCanteraYAML2={'saveInterval': 1, 'verboseComments': True, 'saveEdge': False}
+
+``generateChemkin`` (default ``True``)
+  Controls the Chemkin writer.  Output is written to the ``chemkin/`` folder.
+
+``generateRMSYAML`` (default ``True``)
+  Controls the RMS YAML writer.  Output is written to the ``rms/`` folder.
+
+``generateCanteraYAML1`` (default ``False``)
+  Controls the Cantera YAML v1 writer.  Output is written to the ``cantera1/``
+  folder.  This writer is disabled by default.
+
+``generateCanteraYAML2`` (default ``False``)
+  Controls the Cantera YAML v2 writer.  Output is written to the ``cantera2/``
+  folder.  This writer is disabled by default.
+
+``generateOutputHTML`` (default ``False``)
+  Controls the HTML species-visualisation writer.  Output is written to the
+  ``species/`` folder.  Accepts ``True``/``False`` or the same dict format.
+
 Species Constraints
 =====================
 

documentation/source/users/rmg/running.rst

@@ -48,9 +48,9 @@ at the command line will print the documentation from ``util.py``, which is repr
 	  -P, --postprocess     postprocess profiling statistics from previous
 	                        [failed] run; does not run the simulation
 	  -t DD:HH:MM:SS, --walltime DD:HH:MM:SS
-	                        set the maximum execution time
+	                        set the maximum execution time (overrides input.py if provided)
 	  -i MAXITER, --maxiter MAXITER
-	                        set the maximum number of RMG iterations
+	                        set the maximum number of RMG iterations (overrides input.py if provided)
 	  -n MAXPROC, --maxproc MAXPROC
 	                        max number of processes used during reaction
 	                        generation
@@ -73,7 +73,7 @@ Run with multiprocessing for reaction generation and QMTP::
 
     python rmg.py -n <Max number of processes allowed> input.py 
 
-Run with setting a limit on the maximum execution time::
+Run with setting a limit on the maximum execution time (if specified, then the command-line value overrides any value read from ``input.py``)::
 
 	python rmg.py -t <DD:HH:MM:SS> input.py
 

examples/rmg/1,3-hexadiene/input.py

@@ -90,4 +90,9 @@
     generateOutputHTML=False,
     generatePlots=False,
     generatePESDiagrams=True,
+    # Large model: write output every 5 iterations and skip edge species to reduce I/O
+    generateChemkin={'saveInterval': 1, 'saveEdge': False},
+    generateRMSYAML={'saveInterval': 5},
+    generateCanteraYAML1={'saveInterval': 5},
+    generateCanteraYAML2={'saveInterval': 5},
 )

examples/rmg/MR_test/input.py

@@ -260,9 +260,9 @@
     #Sets a time limit in the form DD:HH:MM:SS after which the RMG job will stop. Useful for profiling on jobs that
     #do not converge.
     #wallTime = '00:00:00', 
+    #When keepIrreversible=False (default), forces RMG to import library reactions as reversible. 
+    #Otherwise, if set to True, RMG will import library reactions while keeping the reversibility as specified.
     keepIrreversible=False,
-    #Forces RMG to import library reactions as reversible (default). Otherwise, if set to True, RMG will import library
-    #reactions while keeping the reversibility as as.
 )
 
 # optional module allows for correction to unimolecular reaction rates at low pressures and/or temperatures.

examples/rmg/ch3no2/input.py

@@ -80,8 +80,13 @@
 )
 
 simulator(atol=1e-16,rtol=1e-8)
+
 options(
     units='si',
     generateOutputHTML=False,
     generatePlots=False,
+    # Large model: write output every 5 iterations to reduce I/O
+    generateChemkin={'saveInterval': 5, 'saveEdge': False},
+    generateRMSYAML={'saveInterval': 5},
+    generateCanteraYAML2={'saveInterval': 10, 'saveEdge': True},
 )

examples/rmg/commented/input.py

@@ -221,23 +221,47 @@
     generatePESDiagrams=False,
     # saves mole fraction of species in 'solver/' to help you create plots
     saveSimulationProfiles=False,
-    # gets RMG to output comments on where kinetics were obtained in the chemkin file.
-    # useful for debugging kinetics but increases memory usage of the chemkin output file
+    # Global fallback for verbose comments (comments on where kinetics were obtained).
+    # Useful for debugging kinetics but increases output file size.
+    # Individual writers can override this with their own verboseComments key.
     verboseComments=False,
-    # gets RMG to generate edge species chemkin files. Uses lots of memory in output.
-    # Helpful for seeing why some reaction are not appearing in core model.
+    # Global fallback for saving edge-species files. Uses lots of memory in output.
+    # Helpful for seeing why some reactions are not appearing in the core model.
+    # Individual writers can override this with their own saveEdge key.
     saveEdgeSpecies=False,
-    # Sets a time limit in the form DD:HH:MM:SS after which the RMG job will stop. Useful for profiling on jobs that
-    # do not converge.
-    # wallTime = '00:00:00',
-    # Forces RMG to import library reactions as reversible (default). Otherwise, if set to True, RMG will import library
-    # reactions while keeping the reversibility as as.
+    # Sets a time limit in the form DD:HH:MM:SS after (or shortly before) which the RMG job will stop.
+    # Useful for profiling on jobs that do not converge.
+    wallTime = '00:00:00:00',
+    # If keepIrreversible=False (default) forces RMG to import library reactions as reversible.
+    # If set to True, RMG will import library reactions while keeping the reversibility as specified.
     keepIrreversible=False,
     # Allows families with three products to react in the diverse direction (default).
     trimolecularProductReversible=True,
     # Allows a seed to be saved every n iterations.
     # The default of -1 causes the iteration to only be saved at the end of the RMG job
-    saveSeedModulus=-1
+    saveSeedModulus=-1,
+    #
+    # --- Per-writer output configuration ---
+    # Each writer accepts True/False or a dict with keys:
+    #   'saveInterval': N  (positive = every N iterations; -1 = end of run only)
+    #   'verboseComments': True/False  (overrides the global verboseComments above)
+    #   'saveEdge': True/False  (overrides the global saveEdgeSpecies above)
+    #
+    # Chemkin writer: always on by default; saves every iteration.
+    generateChemkin=True,
+    # generateChemkin={'saveInterval': -1, 'verboseComments': True, 'saveEdge': True},
+    #
+    # RMS YAML writer: always on by default; saves every iteration.
+    generateRMSYAML=True,
+    # generateRMSYAML={'saveInterval': -1},
+    #
+    # Cantera YAML v1 writer: off by default.
+    generateCanteraYAML1=False,
+    # generateCanteraYAML1={'saveInterval': -1, 'verboseComments': True, 'saveEdge': False},
+    #
+    # Cantera YAML v2 writer: off by default.
+    generateCanteraYAML2=False,
+    # generateCanteraYAML2={'saveInterval': 1, 'verboseComments': True, 'saveEdge': True},
 )
 
 # optional module allows for correction to unimolecular reaction rates at low pressures and/or temperatures.

examples/rmg/diesel/input.py

@@ -86,4 +86,9 @@
     units='si',
     generateOutputHTML=False,
     generatePlots=False,
+    # Large model: write output every 5 iterations and skip edge species to reduce I/O
+    generateChemkin={'saveInterval': 5, 'saveEdge': False},
+    generateRMSYAML={'saveInterval': 5},
+    generateCanteraYAML1={'saveInterval': 10},
+    generateCanteraYAML2={'saveInterval': 10},
 )

examples/rmg/e85/input.py

@@ -87,5 +87,9 @@
     units='si',
     generateOutputHTML=False,
     generatePlots=False,
+    generateChemkin={'saveInterval': 5, 'saveEdge': True},
+    generateRMSYAML={'saveInterval': 5},
+    generateCanteraYAML1={'saveInterval': 5},
+    generateCanteraYAML2={'saveInterval': 5},
 )
 

examples/rmg/heptane-eg5/input.py

@@ -3,7 +3,7 @@
     thermoLibraries = ['primaryThermoLibrary'],
     reactionLibraries = [],
     seedMechanisms = [],
-    kineticsDepositories = ['training'], 
+    kineticsDepositories = ['training'],
     kineticsFamilies = 'default',
     kineticsEstimator = 'rate rules',
 )
@@ -71,4 +71,12 @@
     interpolation=('Chebyshev', 6, 4),
 )
 
-
+options(
+    units='si',
+    generateOutputHTML={'saveInterval': 10, 'saveEdge': True},
+    generatePlots=False,
+    generateChemkin={'saveInterval': 1, 'saveEdge': False},
+    generateRMSYAML={'saveInterval': 5},
+    generateCanteraYAML1={'saveInterval': 5, 'saveEdge': True},
+    generateCanteraYAML2={'saveInterval': 10, 'saveEdge': True},
+)

rmgpy/__main__.py

@@ -62,11 +62,13 @@ def main():
 
     kwargs = {
         'restart': args.restart,
-        'walltime': args.walltime,
         'maxproc': args.maxproc,
         'kineticsdatastore': args.kineticsdatastore,
-        'max_iterations': args.maxiter,
     }
+    if args.walltime is not None:
+        kwargs['walltime'] = args.walltime
+    if args.maxiter is not None:
+        kwargs['max_iterations'] = args.maxiter
 
     if args.profile:
         import cProfile