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Moved directories around (#452)
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Moving files around

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Co-authored-by: Bruce Perry <bruce.perry@nrel.gov>
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marchdf and baperry2 authored Dec 12, 2023
1 parent 2a87dc0 commit ab2c54a
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10 changes: 5 additions & 5 deletions .github/workflows/ci.yml
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Expand Up @@ -20,7 +20,7 @@ jobs:
- name: Check formatting
uses: DoozyX/clang-format-lint-action@v0.16.2
with:
source: './Eos ./Transport ./Reactions ./Source ./Utility ./Testing ./Support/Mechanism/Models'
source: './Source ./Testing ./Mechanisms'
exclude: '.'
extensions: 'H,h,cpp'
clangFormatVersion: 16
Expand Down Expand Up @@ -75,9 +75,9 @@ jobs:
- name: Run tests
run: poetry run pytest
- name: Convert air mechanism
run: poetry run convert -f ${{github.workspace}}/Support/Mechanism/Models/air/mechanism.yaml
run: poetry run convert -f ${{github.workspace}}/Mechanisms/air/mechanism.yaml
- name: Convert LiDryer mechanism
run: poetry run convert -f ${{github.workspace}}/Support/Mechanism/Models/LiDryer/mechanism.yaml
run: poetry run convert -f ${{github.workspace}}/Mechanisms/LiDryer/mechanism.yaml

Transport-EOS-Reactions:
needs: Formatting
Expand Down Expand Up @@ -275,8 +275,8 @@ jobs:
if [ "${{matrix.comp}}" == 'gnu' ] || [ "${{matrix.comp}}" == 'llvm' ]; then \
ccache -z
cd ${{github.workspace}}/PelePhysics-${{matrix.comp}}/Support/ceptr
poetry run qssa -f ${{github.workspace}}/PelePhysics-${{matrix.comp}}/Support/Mechanism/Models/dodecane_lu_qss/skeletal.yaml -n ${{github.workspace}}/Support/Mechanism/Models/dodecane_lu_qss/non_qssa_list.yaml
poetry run convert -f ${{github.workspace}}/PelePhysics-${{matrix.comp}}/Support/Mechanism/Models/dodecane_lu_qss/qssa.yaml --qss_format_input ${{github.workspace}}/PelePhysics-${{matrix.comp}}/Support/Mechanism/Models/dodecane_lu_qss/qssa_input_non_optimized.toml --qss_symbolic_jacobian
poetry run qssa -f ${{github.workspace}}/PelePhysics-${{matrix.comp}}/Mechanisms/dodecane_lu_qss/skeletal.yaml -n ${{github.workspace}}/Mechanisms/dodecane_lu_qss/non_qssa_list.yaml
poetry run convert -f ${{github.workspace}}/PelePhysics-${{matrix.comp}}/Mechanisms/dodecane_lu_qss/qssa.yaml --qss_format_input ${{github.workspace}}/PelePhysics-${{matrix.comp}}/Mechanisms/dodecane_lu_qss/qssa_input_non_optimized.toml --qss_symbolic_jacobian
cd ${{env.JAC_WORKING_DIRECTORY}}
make -j ${{env.NPROCS}} Eos_Model=Fuego Chemistry_Model=dodecane_lu_qss DEBUG=TRUE TINY_PROFILE=TRUE USE_CCACHE=TRUE ${{matrix.amrex_build_args}}
./Pele3d.${{matrix.comp}}.DEBUG.TPROF.ex; \
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16 changes: 8 additions & 8 deletions Docs/sphinx/Ceptr.rst
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Expand Up @@ -30,15 +30,15 @@ There are three ways to use CEPTR to generate C++ mechanism files for a given ch
1. Using CEPTR directly::

$ cd ${PELE_PHYSICS_HOME}/Support/ceptr
$ poetry run convert -f ${PELE_PHYSICS_HOME}/Support/Mechanism/Models/LiDryer/mechanism.yaml
$ poetry run convert -f ${PELE_PHYSICS_HOME}/Mechanisms/LiDryer/mechanism.yaml

2. Using a helper script in the directory containing the ``mechanism.yaml`` file::

$ ./convert.sh

3. Using a helper script in the ``Models`` directory::

$ bash ${PELE_PHYSICS_HOME}/Support/Mechanism/Models/converter.sh -f ./LiDryer/mechanism.yaml
$ bash ${PELE_PHYSICS_HOME}/Mechanisms/converter.sh -f ./LiDryer/mechanism.yaml


Batched generation
Expand All @@ -52,23 +52,23 @@ Batched generation
For non-reduced chemistries, CEPTR can take a file with a list of ``mechanism.yaml`` files to convert::

$ cd ${PELE_PHYSICS_HOME}/Support/ceptr
$ poetry run convert -l ${PELE_PHYSICS_HOME}/Support/Mechanism/Models/list_mech
$ poetry run convert -l ${PELE_PHYSICS_HOME}/Mechanisms/list_mech

For reduced chemistries, CEPTR can take a file with a list of ``qssa.yaml`` and ``qssa_input.toml`` to convert::

$ cd ${PELE_PHYSICS_HOME}/Support/ceptr
$ poetry run convert -lq ${PELE_PHYSICS_HOME}/Support/Mechanism/Models/list_qss_mech
$ poetry run convert -lq ${PELE_PHYSICS_HOME}/Mechanisms/list_qss_mech

For generating ``qssa.yaml`` for reduced chemistries, CEPTR can take a file with a list of ``skeletal.yaml`` and ``non_qssa_list.yaml``::

$ cd ${PELE_PHYSICS_HOME}/Support/ceptr
$ poetry run qssa -lq ${PELE_PHYSICS_HOME}/Support/Mechanism/Models/list_qss_mech
$ poetry run qssa -lq ${PELE_PHYSICS_HOME}/Mechanisms/list_qss_mech

To generate all mechanisms::

$ poetry run convert -l ${PELE_PHYSICS_HOME}/Support/Mechanism/Models/list_mech
$ poetry run qssa -lq ${PELE_PHYSICS_HOME}/Support/Mechanism/Models/list_qss_mech
$ poetry run convert -lq ${PELE_PHYSICS_HOME}/Support/Mechanism/Models/list_qss_mech
$ poetry run convert -l ${PELE_PHYSICS_HOME}/Mechanisms/list_mech
$ poetry run qssa -lq ${PELE_PHYSICS_HOME}/Mechanisms/list_qss_mech
$ poetry run convert -lq ${PELE_PHYSICS_HOME}/Mechanisms/list_qss_mech


Converting CHEMKIN files
Expand Down
18 changes: 9 additions & 9 deletions Docs/sphinx/Tutorials.rst
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Expand Up @@ -18,21 +18,21 @@ Update ``poetry``::
$ cd ${PELE_PHYSICS_HOME}/Support/ceptr
$ poetry update

Make sure the list of non-QSS species is correct in ``${PELE_PHYSICS_HOME}/Support/Mechanism/Models/dodecane_lu_qss/non_qssa_list.yaml``
Make sure the list of non-QSS species is correct in ``${PELE_PHYSICS_HOME}/Mechanisms/dodecane_lu_qss/non_qssa_list.yaml``


In the next step, ``skeletal.yaml`` is the ``mechanism.yaml`` of the skeletal version of the mechanism (here available under ``${PELE_PHYSICS_HOME}/Support/Mechanism/Models/dodecane_lu``).
In the next step, ``skeletal.yaml`` is the ``mechanism.yaml`` of the skeletal version of the mechanism (here available under ``${PELE_PHYSICS_HOME}/Mechanisms/dodecane_lu``).
If only CHEMKIN files are available for the skeletal mechanism, see :ref:`Converting CHEMKIN files <sec_convertCK>` for generating ``skeletal.yaml``.

Generate ``qssa.yaml`` from ``skeletal.yaml`` and ``non_qssa_list.yaml``::

$ cd ${PELE_PHYSICS_HOME}/Support/ceptr
$ poetry run qssa -f ${PELE_PHYSICS_HOME}/Support/Mechanism/Models/dodecane_lu_qss/skeletal.yaml -n ${PELE_PHYSICS_HOME}/Support/Mechanism/Models/dodecane_lu_qss/non_qssa_list.yaml
$ poetry run qssa -f ${PELE_PHYSICS_HOME}/Mechanisms/dodecane_lu_qss/skeletal.yaml -n ${PELE_PHYSICS_HOME}/Mechanisms/dodecane_lu_qss/non_qssa_list.yaml

Generate ``mechanism.H`` and ``mechanism.cpp`` from ``qssa.yaml``::
$ cd ${PELE_PHYSICS_HOME}/Support/ceptr
$ poetry run convert -f ${PELE_PHYSICS_HOME}/Support/Mechanism/Models/dodecane_lu_qss/qssa.yaml --qss_format_input ${PELE_PHYSICS_HOME}/Support/Mechanism/Models/dodecane_lu_qss/qssa_input.toml --qss_symbolic_jacobian
$ poetry run convert -f ${PELE_PHYSICS_HOME}/Mechanisms/dodecane_lu_qss/qssa.yaml --qss_format_input ${PELE_PHYSICS_HOME}/Mechanisms/dodecane_lu_qss/qssa_input.toml --qss_symbolic_jacobian

We recommend using the following ``qssa_input.toml``::
Expand Down Expand Up @@ -67,20 +67,20 @@ Update ``poetry``::
$ cd ${PELE_PHYSICS_HOME}/Support/ceptr
$ poetry update

Make sure the list of non-QSS species is correct in ``Support/Mechanism/Models/dodecane_lu_qss/non_qssa_list.yaml``
Make sure the list of non-QSS species is correct in ``Mechanisms/dodecane_lu_qss/non_qssa_list.yaml``

In the next step, ``skeletal.yaml`` is the ``mechanism.yaml`` of the skeletal version of the mechanism (here available under ``${PELE_PHYSICS_HOME}/Support/Mechanism/Models/dodecane_lu``).
In the next step, ``skeletal.yaml`` is the ``mechanism.yaml`` of the skeletal version of the mechanism (here available under ``${PELE_PHYSICS_HOME}/Mechanisms/dodecane_lu``).
If only CHEMKIN files are available for the skeletal mechanism, see :ref:`Converting CHEMKIN files <sec_convertCK>` for generating ``skeletal.yaml``.

Generate ``qssa.yaml`` from ``skeletal.yaml`` and ``non_qssa_list.yaml``::

$ cd ${PELE_PHYSICS_HOME}/Support/ceptr
$ poetry run qssa -f ${PELE_PHYSICS_HOME}/Support/Mechanism/Models/dodecane_lu_qss/skeletal.yaml -n ${PELE_PHYSICS_HOME}/Support/Mechanism/Models/dodecane_lu_qss/non_qssa_list.yaml
$ poetry run qssa -f ${PELE_PHYSICS_HOME}/Mechanisms/dodecane_lu_qss/skeletal.yaml -n ${PELE_PHYSICS_HOME}/Mechanisms/dodecane_lu_qss/non_qssa_list.yaml

Generate ``mechanism.H`` and ``mechanism.cpp`` from ``qssa.yaml``::
$ cd ${PELE_PHYSICS_HOME}/Support/ceptr
$ poetry run convert -f ${PELE_PHYSICS_HOME}/Support/Mechanism/Models/dodecane_lu_qss/qssa.yaml
$ poetry run convert -f ${PELE_PHYSICS_HOME}/Mechanisms/dodecane_lu_qss/qssa.yaml

Tutorial 3 - Generating NC12H26 Skeletal mechanism
--------------------------------------------------
Expand All @@ -97,5 +97,5 @@ If only CHEMKIN files are available, see :ref:`Converting CHEMKIN files <sec_con
Generate ``mechanism.H`` and ``mechanism.cpp`` from ``mechanism.yaml``::

$ cd ${PELE_PHYSICS_HOME}/Support/ceptr
$ poetry run convert -f ${PELE_PHYSICS_HOME}/Support/Mechanism/Models/dodecane_lu/mechanism.yaml
$ poetry run convert -f ${PELE_PHYSICS_HOME}/Mechanisms/dodecane_lu/mechanism.yaml

2 changes: 0 additions & 2 deletions Eos/Make.package

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Original file line number Diff line number Diff line change
Expand Up @@ -50,7 +50,7 @@ while getopts ":hf:" option; do
done

if [ -z "${PELE_PHYSICS_HOME+xxx}" ]; then
remove="Support/Mechanism/Models"
remove="Mechanisms"
script_dir=$( cd -- "$( dirname -- "${BASH_SOURCE[0]}" )" &> /dev/null && pwd )
PELE_PHYSICS_HOME=${script_dir%%"${remove}"}
echo "Using PELE_PHYSICS_HOME: ${PELE_PHYSICS_HOME}. Set PELE_PHYSICS_HOME you want a different one."
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Original file line number Diff line number Diff line change
@@ -1,6 +1,7 @@
CEXE_sources+=mechanism.cpp
CEXE_headers+=mechanism.H

CEXE_sources+=mechanism.cpp

LIBRARIES +=

INCLUDE_LOCATIONS += $(CHEM_DIR)
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@@ -1,4 +1,5 @@
CEXE_headers+=mechanism.H

CEXE_sources+=mechanism.cpp

LIBRARIES +=
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@@ -1,6 +1,7 @@
CEXE_sources+=mechanism.cpp
CEXE_headers+=mechanism.H

CEXE_sources+=mechanism.cpp

LIBRARIES +=

INCLUDE_LOCATIONS += $(CHEM_DIR)
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@@ -1,6 +1,7 @@
CEXE_sources+=mechanism.cpp
CEXE_headers+=mechanism.H

CEXE_sources+=mechanism.cpp

LIBRARIES +=

INCLUDE_LOCATIONS += $(CHEM_DIR)
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9 changes: 9 additions & 0 deletions Mechanisms/grimech30/Make.package
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@@ -0,0 +1,9 @@
CEXE_headers+=mechanism.H

CEXE_sources+=mechanism.cpp

LIBRARIES +=

INCLUDE_LOCATIONS += $(CHEM_DIR)

VPATH_LOCATIONS += $(CHEM_DIR)/PMFs
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