separate out postgres/rabbitmq "activation"?

chrisjsewell / activate_aiida

a package to activate an aiida environment, from a yaml config file

MIT License

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separate out postgres/rabbitmq "activation"? #4

Open ltalirz opened 4 years ago

ltalirz commented 4 years ago

hi @chrisjsewell - I'm coming back to this package, with the purpose of using it as part of a "conda-only" install of AiiDA (which could, in principle, also work to install AiiDA directly on a compute cluster in cases where access to the cluster is locked down).

The idea being:

you install miniconda
you do conda install -c conda-forge aiida-core aiida-core.services aiida-activate. this installs an aiida-activate cli
you do aiida-activate start-services (or similar) which starts postgres & rabbitmq (creating new postgresql DB if necessary)

The script might look for an existing PGDATA environment variable and try to place the DB there, otherwise in something like ~/.pgdata

Anything beyond that (setup of aiida profile, data import etc.) might be available through other commands but is entirely optional.

Does this sound like a good idea to you? In essence, I guess this would simply be taking out some parts of the script the you've already written.

ltalirz commented 4 years ago

Eventually, this activation script would probably become part of the aiida-core.services conda package.

chrisjsewell commented 4 years ago

Sounds good to me 😀 On a related note, you might be interested to know that I've created a conda YAML file to create a full development environment, for working with aiida-core (currently up to 1.0.0b6), aiida-quantumespresso and aiida-crystal17. This has necessitated making some of my own conda packages for the missing ones, like pgtest and prospector (see https://anaconda.org/cjs14)

https://github.com/chrisjsewell/conda_recipes/blob/b2885971d817e46b205cf48aa120dafa12afbcf2/environments/aiida_v1b6_dev.yaml

ltalirz commented 4 years ago

Hi Chris,

This has necessitated making some of my own conda packages for the missing ones, like pgtest and prospector

Thanks, I see prospector is on conda-forge by now https://github.com/conda-forge/prospector-feedstock but pgtest is still missing. Would you mind adding your recipe there?

As for the plugins, I guess we should think about which general policy we want to adopt here... it's not really clear to me whether we really need to have a conda package for everything.

chrisjsewell commented 4 years ago

Thanks, I see prospector is on conda-forge by now

Unfortunately if you look closer you’ll see that there are 4 outstanding auto-bot PRs (since 2018!) to upgrade versions

it's not really clear to me whether we really need to have a conda package for everything

I think its desirable, particularly for package that have numerous dependencies; this is obviously where Conda shines.