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CONTRIBUTING.md

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Guide for code contributions

Branch model

Thermopack is developed mainly through the main branch, and pull requests should be fork based.

Documentation

When adding a new model or a new numerical solver, please add a memo describing equations with required differentials and main functionality. Add memo to thermopack/doc/memo.

Code

Try to keep new code consistent with the current style of Thermopack.

When submitting code for thermopack, please adhere to the following standards:

  • Use 2 space indentation - no tabs!
  • Write readable code
    • Break lines for readability
      • Lines should ideally not be longer than 80 columns
    • Use comments:
      • For complex code that is difficult to understand
      • Simple code does not need comments
  • Thread safe code:
    • Do not initialize method (function or subroutine) variables at declaration, as this will trigger the SAVE option.
    • Use of global variables should be avoided, as this is not thread safe. Instead place all variables in the eos specific containers inheriting the abstract base_eos_param class.
  • Use real and integer and not real(8) and integer(8) etc. The default real and integer size is defined in the compiler option.
  • Use good variable names
    • The name should indicate what the variable is/does
    • All variables should be explicit, ie. use implicit none
    • All method variables should have explicit intent. Ex. real, intent(in) :: Temperature
    • All variables should have a short description and a unit. Ex. real, intent(in) :: T !> Temperature (K)
  • Ideally the code comments should be written using syntax recognised by doxygen
  • Add reference to relevant articles in the code. It is sufficient to add author names and digital object identifier (doi). Ex. Peng and Robinson (10.1021%2Fi160057a011)

New fluids and binary interaction data should be added as new json files, or modification to existing files, in thermopack/fluids and thermopack/binaries, and generate compdatadb.f90 and mixdatadb.f90 from the scripts in thermopack/addon/pyUtils.

Thermopack requires analytical differentials in temperature, volume and mol numbers to second order for the residual Helmholtz energy. New models should include these differentials.

Tests

New functionality should be accompanied by unit tests. The test files should be written for pFUnit, a unit testing framework enabling JUnit-like testing of serial and MPI-parallel software written in Fortran. The new tests should be included in thermopack/unittests. The compilation (make unittest_mode_compiler) depends on the variable PFUNIT_DIR pointing to a directory containing a working installation of pFUnit (tested with pFUnit 4.6).

The new code need to compile, in debug, optim and openmp mode, and run using the gfortran (Linux) and the Intel FORTRAN (Linux/Windows) compilers. The existing and new unittests should pass when compiled with both gfortran and Intel FORTRAN compiled in debug, optim and opnemp mode. So if possible, new code should have been tested as extensively as possible.

The python interface pycThermopack functionality should also not be broken. To ensure a working python plugin, please run all example cases in thermopack/addon/pyExample, and verify that all cases run by running thermopack/addon/pyExample/run_all_examples.sh. Also run the existing python tests using pytest.

If new functionality is added to pycThermopack, please add new test for the thermopack/addon/pycThermopack/tests

A minimal procedure for testing on Linux would be to execute:

cd thermopack
make unittest_optim_gfortran
./run_unittest
cd thermopack/addon/pycThermopack
make optim
python -m pytest
cd ../pyExample
./run_all_examples.sh

and to repeat for debug and openmp mode.

Requirements: