diff --git a/Docs/sphinx/Ceptr.rst b/Docs/sphinx/Ceptr.rst index a91a72128..b05a45cb2 100644 --- a/Docs/sphinx/Ceptr.rst +++ b/Docs/sphinx/Ceptr.rst @@ -19,7 +19,7 @@ To install CEPTR dependencies:: $ cd ${PELE_PHYSICS_HOME}/Support/ceptr $ poetry update -.. note:: Note that the install requires a specific Python version, which is specified in the ``Support/ceptr/pyproject.toml``. If a compatible version exists in your system then poetry will try to find and use it. Otherwise, think about using a `conda `_ environment to manage packages and their dependencies without tampering with your system. +.. note:: Note that the install requires a specific Python version, which is specified in the ``Support/ceptr/pyproject.toml``. If a compatible version exists in your system then poetry will try to find and use it. Otherwise, think about using a `conda `_ environment to manage packages and their dependencies without tampering with your system. Usage ----- @@ -48,7 +48,8 @@ There are three ways to use CEPTR to generate C++ mechanism files for a given ch $ poetry run convert -f ${PELEPHYSICS_HOME}/Mechanisms/${chemistry}/mechanism.yaml \ --chemistry {chemistry-type} \ --gas_name {gas-name} \ - --interface_name {interface-name} + --interface_name {interface-name} \ + --plog_pressure {value in Pa} The ``--chemistry`` (or ``-c``) argument allows users to convey if the ``${chemistry}`` of interest is either one of two valid options, namely, ``homogeneous`` or ``heterogeneous``. The default value for ``{chemistry-type}`` is ``homogeneous``. The ``--gas_name`` argument allows users to specify the names of the homogeneous phase to use, as several different ones can be defined in the corresponding ``mechanism.yaml`` file (under the ``phases:`` item). The default value for ``{gas-name}`` is ``gas``. @@ -63,17 +64,25 @@ There are three ways to use CEPTR to generate C++ mechanism files for a given ch .. note:: CEPTR interpretations of heterogeneous mechanisms is currently a work in progress. + .. note:: CEPTR offers only partial support for mechanisms with pressure-dependent Arrhenius (PLOG) reactions. + These reactions are fixed to a constant pressure, specified with the ``--plog_pressure`` argument, + in the CEPTR-generated source code. Mechanims with PLOG reactions generated in this way are limited + in validity to that specific pressure and would not be suitable for compressible flows with significant + pressure variation. For that reason, these mechanism source code is saved in pressure-specific directories, for + example ``${PELE_PHYSICS_HOME}/Mechanisms/POLIMI2020/1_000atm/``. + + 2. Using a helper script in the directory containing the ``mechanism.yaml`` file:: $ ./convert.sh - .. note:: It is possible that using this option will require for you to have a valid Cantera installed somewhere. Again, we strongly suggest using a `conda `_ environment to install all required package. A simple ceptr environment can be generated using the following yaml script:: + .. note:: It is possible that using this option will require for you to have a valid Cantera installed somewhere. Again, we strongly suggest using a `conda `_ environment to install all required package. A simple ceptr environment can be generated using the following yaml script:: $ name: ceptr - $ channels: - $ - conda-forge - $ dependencies: - $ - python=3.10 + $ channels: + $ - conda-forge + $ dependencies: + $ - python=3.10 $ - cantera 3. Using a helper script in the ``Mechanisms`` directory:: @@ -110,7 +119,7 @@ For a detailed description of these options and a further information on the way To generate a QSS C++ mechanism from the ``.yaml`` file thus created, tailored to your needs, please refer to Tutorials :ref:`Generating NC12H26 QSS mechanism with analytical jacobian ` and :ref:`Generating NC12H26 QSS mechanism without analytical jacobian `. -Batched generation of Pele-compatible mechanisms +Batched generation of Pele-compatible mechanisms ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ .. note:: @@ -138,5 +147,3 @@ To generate all mechanisms:: $ 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 - -