Add CALORINE_GPUMD_COMMAND environment variable for GPUNEP
Adds support for a CALORINE_GPUMD_COMMAND environment variable that
sets the default command GPUNEP uses to invoke gpumd. This makes
it easy to point GPUNEP at a gpumd binary that isn't on PATH
without passing command=... at every call site, and in particular
makes it simple to run the test suite against a local build.
An explicit command= argument to GPUNEP still takes priority over
the environment variable.
Introduces calorine/env.py as a shared home for CALORINE_*
environment variables, mirroring the existing pattern in the
strongcoca package. This makes it straightforward to register future
variables in the same place, e.g. a planned CALORINE_NEP_COMMAND for
the nep binary.
Details
- New
calorine.env.calorine_getenv()helper, with adefaultsdict registering known variables and raising a clear error for unknown ones. GPUNEP.__init__resolvescommandfrom the environment when not passed explicitly.- New
doc/reference/configuration.rstpage documenting the environment variable. - Tests added in
tests/test_env.pyandtests/test_gpunep.py; verified end-to-end against a realgpumdbinary.