CLI reference

aiida-pseudo

CLI for the aiida-pseudo plugin.

aiida-pseudo [OPTIONS] COMMAND [ARGS]...

Options

--verbosity <verbosity>

Set the verbosity of the output.

Options:

notset | debug | info | report | warning | error | critical

-p, --profile <profile>

Execute the command for this profile instead of the default profile.

family

Command group to inspect or modify the contents of pseudo potential families.

aiida-pseudo family [OPTIONS] COMMAND [ARGS]...

cutoffs

Command group to inspect or modify the recommended cutoffs of pseudo potential families.

aiida-pseudo family cutoffs [OPTIONS] COMMAND [ARGS]...

set

Set the recommended cutoffs for a pseudo potential family and a specified stringency.

The cutoffs should be provided as a JSON file through the argument CUTOFFS which should have the structure:

{

“Ag”: {

“cutoff_wfc”: 50.0,

“cutoff_rho”: 200.0

},

…

}

where the cutoffs are expected to be in electronvolt by default.

aiida-pseudo family cutoffs set [OPTIONS] FAMILY CUTOFFS

Options

-s, --stringency <stringency>

Required Stringency level for the recommended cutoffs.

-u, --unit <unit>

Specify the energy unit of the cutoffs. Must be recognized by the UnitRegistry of the pint library.

Default:

eV

Arguments

FAMILY

Required argument

CUTOFFS

Required argument

show

Show details of pseudo potential family.

aiida-pseudo family show [OPTIONS] FAMILY

Options

-s, --stringency <stringency>

Stringency level for the recommended cutoffs.

-u, --unit <unit>

Specify the energy unit of the cutoffs. Must be recognized by the UnitRegistry of the pint library.

-r, --raw

Display only raw query results, without any headers or footers.

Arguments

FAMILY

Required argument

install

Install pseudo potential families.

aiida-pseudo install [OPTIONS] COMMAND [ARGS]...

family

Install a standard pseudopotential family from an ARCHIVE.

The ARCHIVE can be a (compressed) archive of a directory containing the pseudopotentials on the local file system or provided by an HTTP URL. Alternatively, it can be a normal directory on the local file system. The (unarchived) directory should only contain the pseudopotential files and they cannot be in any subdirectory. In addition, depending on the chosen pseudopotential type (see the option -P/–pseudo-type) there can be additional requirements on the pseudopotential file and filename format.

If the ARCHIVE corresponds to a (compressed) archive, the command will attempt to infer the archive format from the filename extension of the ARCHIVE. If this fails, the archive format can be specified explicitly with the archive format option -f/–archive-format, which will also display which formats are supported. These format suffixes follow the naming of the shutil.unpack_archive standard library method.

Once the ARCHIVE is downloaded, uncompressed and unarchived into a directory on the local file system, the command will create a PseudoPotentialFamily instance where the type of the pseudopotential data nodes that are stored within it is set through the -P/–pseudo-type option. If the default, pseudo (which corresponds to the data plugin PseudoPotentialData), is used, the pseudopotential files in the archive have to have filenames that strictly follow the format ELEMENT.EXTENSION, or the creation of the family will fail. This is because for the default pseudopotential type, the format of the file is unknown and the family requires the element to be known, which in this case can then only be parsed from the filename.

The pseudopotential family type that is created can also be changed with the -F/–family-type option. Note, however, that not all values are accepted. For example, the pseudo.family.sssp and pseudo.family.pseudo_dojo are blacklisted since they have their own dedicated commands in install sssp and install pseudo-dojo, respectively.

aiida-pseudo install family [OPTIONS] ARCHIVE LABEL

Options

-D, --description <DESCRIPTION>

Description for the family.

-f, --archive-format <archive_format>

Options:

bztar | gztar | tar | xztar | zip

-F, --family-type <family_type>

Choose the type of pseudo potential family to create.

Default:

pseudo.family

-P, --pseudo-type <pseudo_type>

Select the pseudopotential type to be used for the family. Should be the entry point name of a subclass of PseudoPotentialData.

Default:

pseudo

-t, --traceback

Include the stacktrace if an exception is encountered.

Arguments

ARCHIVE

Required argument

LABEL

Required argument

pseudo-dojo

Install a PseudoDojo configuration.

The PseudoDojo configuration will be automatically downloaded from pseudo-dojo.org to create a new PseudoDojoFamily subclass instance based on the specified pseudopotential format.

aiida-pseudo install pseudo-dojo [OPTIONS]

Options

-v, --version <version>

Select the version of the installed configuration.

Default:

0.4

Options:

0.4 | 0.5 | 1.0

-x, --functional <functional>

Select the functional of the installed configuration.

Default:

PBE

Options:

PBE | PBEsol | LDA

-r, --relativistic <relativistic>

Select the type of relativistic effects included in the installed configuration.

Default:

SR

Options:

SR | SR3plus | FR

-p, --protocol <protocol>

Select the protocol of the installed configuration.

Default:

standard

Options:

standard | stringent

-f, --pseudo-format <pseudo_format>

Required Select the pseudopotential file format of the installed configuration.

Default:

psp8

Options:

psp8 | upf | psml | jthxml

-s, --default-stringency <default_stringency>

Select the default stringency level for the installed configuration.

Default:

normal

Options:

low | normal | high

--download-only

Only download the pseudopotential files to the current working directory, without installing the pseudopotential family.

--from-download <from_download>

Install the pseudpotential family from archive and metadata downloaded with the –download-only option.

-t, --traceback

Include the stacktrace if an exception is encountered.

sssp

Install an SSSP configuration.

The SSSP configuration will be automatically downloaded from the Materials Cloud Archive entry to create a new SsspFamily.

aiida-pseudo install sssp [OPTIONS]

Options

-v, --version <version>

Select the version of the installed configuration.

Default:

1.3

Options:

1.0 | 1.1 | 1.2 | 1.3

-x, --functional <functional>

Select the functional of the installed configuration.

Default:

PBE

Options:

PBE | PBEsol

-p, --protocol <protocol>

Select the protocol of the installed configuration.

Default:

efficiency

Options:

efficiency | precision

--download-only

Only download the pseudopotential files to the current working directory, without installing the pseudopotential family.

--from-download <from_download>

Install the pseudpotential family from archive and metadata downloaded with the –download-only option.

-t, --traceback

Include the stacktrace if an exception is encountered.

list

List installed pseudo potential families.

aiida-pseudo list [OPTIONS] [--]

Options

-P, --project <project>

Select the list of entity attributes to project.

-r, --raw

Display only raw query results, without any headers or footers.

-F, --family-type <family_type>

Filter for families of with this type string.