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Provide a more carefully filtered environment for subprocesses.

M. Eric Irrgang requested to merge 4736-subprocess-env into main
  • More rigor in environment preparation for subprocesses: Add gmxapi.runtime.filtered_mpi_environ() and use by default for gmxapi.commandline_operation() (including solvate in test fixtures).
  • Remove the env override in the test fixtures in conftest.py.
  • Update documentation and do some linting.

Ref #4421 (closed), #4423 (closed), #4736 (closed)

Closes #4736 (closed)

See also https://gromacs.bioexcel.eu/t/gmxapi-runtimeerror-solvate-failed-in-spc-water-box-testing-fixture/6097

Edited by M. Eric Irrgang

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