mbercx
commented
1 year ago I agree that setting up the computers and codes is often a hurdle for beginning users and it would be great if it could be simplified. Two first points to discuss here are:
- If we have sensible defaults for some of the setup/configure inputs, when should these be set automatically? Now this is only done in case the
--non-interactiveoption is specified, but beginning users are often unaware of this possibility. Should this only be documented better, or should we adapt how the interactive command works? I.e. if a user only runsverdi computer setuporverdi computer configure core.ssh, should we not request inputs for some settings? Should the behaviour be different when the user already provides some settings, either through CLI options or a YAML file and the--configoption? - For each of the commands, which inputs are "required", "optional, should be requested" (because the defaults are often incorrect) and "optional, should not be requested" (because the defaults are mostly correct). I've quickly sorted the inputs for the
verdi computer setupandverdi computer configure core.sshcommands among these three options below based on my experience, but this can of course still be up for discussion.
verdi computer setup
Required
-L, --label LABEL Unique, human-readable label for this
computer. [required]
-H, --hostname HOSTNAME The fully qualified hostname of the computer
(e.g. daint.cscs.ch). Use "localhost" when
setting up the computer that AiiDA is
running on. [required]
-T, --transport PLUGIN A transport plugin (as listed in `verdi
plugin list aiida.transports`). [required]
-S, --scheduler PLUGIN A scheduler plugin (as listed in `verdi
plugin list aiida.schedulers`). [required]Optional, should be requested
-w, --work-dir TEXT The absolute path of the directory on the
computer where AiiDA will run the
calculations (often a "scratch"
directory).The {username} string will be
replaced by your username on the remote
computer.
-m, --mpirun-command MPIRUNCOMMANDSTRING
The mpirun command needed on the cluster to
run parallel MPI programs. The
{tot_num_mpiprocs} string will be replaced
by the total number of cpus. See the
scheduler docs for further scheduler-
dependent template variables.
--prepend-text TEXT Bash commands that should be prepended to
the executable call in all submit scripts
for this computer.
--append-text TEXT Bash commands that should be appended to the
executable call in all submit scripts for
this computer.Optional, should not be requested
-D, --description DESCRIPTION A human-readable description of this
computer.
--shebang SHEBANGLINE Specify the first line of the submission
script for this computer (only the bash
shell is supported).
--mpiprocs-per-machine INTEGER The default number of MPI processes that
should be executed per machine (node), if
not otherwise specified.Use 0 to specify no
default value.
--default-memory-per-machine INTEGER
The default amount of RAM (kB) that should
be allocated per machine (node), if not
otherwise specified.
--use-double-quotes / --not-use-double-quotes
Whether the command line arguments before
and after the executable in the submission
script should be escaped with single or
double quotes.verdi computer configure core.ssh
Required
--username TEXT Login user name on the remote machine.Optional, should be requested
--key-filename FILE Absolute path to your private SSH key. Leave
empty to use the path set in the SSH config.Optional, should not be requested
-u, --user USER Email address of the user.
-P, --port INTEGER Port number.
--look-for-keys / --no-look-for-keys
Automatically look for private keys in the
~/.ssh folder.
--timeout INTEGER Time in seconds to wait for connection
before giving up. Leave empty to use default
value.
--allow-agent / --no-allow-agent
Switch to allow or disallow using an SSH
agent.
--proxy-jump TEXT SSH proxy jump for tunneling through other
SSH hosts. Use a comma-separated list of
hosts of the form [user@]host[:port]. If
user or port are not specified for a host,
the user & port values from the target host
are used. This option must be provided
explicitly and is not parsed from the SSH
config file when left empty.
--proxy-command TEXT SSH proxy command for tunneling through a
proxy server. For tunneling through another
SSH host, consider using the "SSH proxy
jump" option instead! Leave empty to parse
the proxy command from the SSH config file.
--compress / --no-compress Turn file transfer compression on or off.
--load-system-host-keys / --no-load-system-host-keys
Load system host keys from default SSH
location.
--gss-auth BOOLEAN Enable when using GSS kerberos token to
connect.
--gss-kex BOOLEAN GSS kex for kerberos, if not configured in
SSH config file.
--gss-deleg-creds BOOLEAN GSS deleg_creds for kerberos, if not
configured in SSH config file.
--gss-host TEXT GSS host for kerberos, if not configured in
SSH config file.
--key-policy [RejectPolicy|WarningPolicy|AutoAddPolicy]
SSH key policy if host is not known.
--use-login-shell / --no-use-login-shell
Not using a login shell can help suppress
potential spurious text output that can
prevent AiiDA from parsing the output of
commands, but may result in some startup
files (.profile) not being sourced.
--safe-interval FLOAT Minimum time interval in seconds between
opening new connections.
agoscinski
sphuber
The setup of a
Computerthroughverdi computer setupcan be a bit overwhelming as it asks to fill out all the attributes that it can store. The same goes forverdi computer configure. For most usecases, options like the Kerberos settings are not really needed. Would it be possible to simplify the interface such that the interactive command by default only shows a subset of required fields, such as the username, hostname etc. and omit the more advanced features. The latter should of course still be changeable some other way for users that need it. This might make the setting up of computers and codes less daunting perhaps. This followed from a discussion with @louisponet