configure CP2K with correct DATA_DIR value rather than relying on $CP2K_DATA_DIR environment variable #1650
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…2K_DATA_DIR environment variable
easybuild/easyblocks/c/cp2k.py
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| datadir = os.path.join(self.installdir, 'data') | ||
| if os.path.exists(datadir): | ||
| txt += self.module_generator.set_environment('CP2K_DATA_DIR', datadir) | ||
| return txt |
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Removing this might be bad for users that's gotten used to being able to copy files using that env var.
Not sure if this is really a problem but it doesn't really hurt to keep it, does it?
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I was told CP2K first looks in the current directory, so unsetting this environment variable shouldn't matter, it shouldn't break existing setups.
The search order is: i) current directory, ii) configured location in installation, iii) $CP2K_DATA_DIR (not sure about the order of ii) vs iii)).
Note that no longer setting $CP2K_DATA_DIR also doesn't prevent users from using data files that are parked something else, since in that case they were probably redefining $CP2K_DATA_DIR, which still works if $CP2K_DATA_DIR is not defined.
I guess the only potential impact could be if users were used to use $CP2K_DATA_DIR to find the data directory, that will no longer work (they'd have to use $EBROOTCP2K/data instead, which wouldn't be mentioned in the CP2K documentation), so that would be a good reason to keep it anyway.
@dev-zero: Any downsides to both configuring the location of the data directory correctly via DATA_DIR in the Makefile and setting $CP2K_DATA_DIR?
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Defining $CP2K_DATA_DIR environment variable restored in 210f506
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$CP2K_DATA_DIRis problematic in some contexts; for example, it requires that the MPI processes also run in an environment where$CP2K_DATA_DIRis (still) defines.Change made on recommendation of @dev-zero (one of the CP2K core developers).
(see also cp2k/cp2k#234)