Command Line Interface
Tadah!MLIP’s CLI follows one simple pattern; once you know the conventions you can drive every tool—from dataset wrangling to hyper-parameter optimisation.
Basic invocation
tadah <command> [<subcommand>] [OPTIONS]
command – one of the top-level verbs listed in the map below (
analysis,data…).subcommand – some commands are families that expose specialist sub-tools, e.g.
analysis bfuncordata dedup. Commands without children omit this level.OPTIONS – long keys start with
--; single-letter aliases start with-. Boolean switches are always written in CAPS for their short form (-F,-S,-A…).
Tasks vs. direct CLI
Anything that can be written on the command line can be placed inside a
task file and executed with --task tasks.tadah.
A task file is simply the CLI translated into an INI-style block:
# global options
NUMERIC 14
VERBOSE 2
TASK predict
DBFILE data.tadah
FORCE true
ANALYTICS true
...
Short-hand rules
Boolean flags never take a value on the CLI:
--force✓--force true✗Lists accept space-separated tokens or comma/range syntax (
1,3-5,10-20:2).Mutually exclusive options are flagged in the help (
Excludes); Tadah!MLIP aborts if you combine them.Any multi-value option can be repeated:
--dbfile file1 file2or--dbfile file1 --dbfile file2.
Top-level command map
|
Visualise basis / cutoff functions or compute descriptors
|
|
Create & manipulate datasets
|
|
Detailed help for any command/option (dot-notation) |
|
Global hyper-parameter optimisation of a model |
|
Run a trained potential on datasets or raw structures |
|
Evaluate benchmark properties
|
|
Fit a new potential ( |
Commands reference
analysis
DESCRIPTION:
Visual analysis commands.
LONG DESCRIPTION:
Visual analysis commands (e.g., descriptor, bfunc, cutoff).
OPTIONS:
--task, -t <file>
A file containing task(s) to be executed.
Number of arguments: Min 1, Max 1
Excludes: ALL
Description:
The task file is a convenient way to specify multiple tasks without having to
provide all the command-line arguments for each task. The task file should be
in the same format as the configuration file, but it can also include additional
information such as the task name and any specific parameters for that task.
A task in a task file begins with the keyword 'TASK' followed by the task name.
The task name is simply a command to be executed or both command and subcommand.
The lines following the TASK keyword should contain parameters required for
the task specified above. For example, CLI --verbose 2 is 'VERBOSE 2' in the
task file.
# Example TASK file containing two tasks:
# Global options
NUMERIC 14 # output precision
VERBOSE 2 # verbosity level
TASK predict
DBFILE db1.tadah db2.tadah db3.tadah
DBFILE db4.tadah db5.tadah db6.tadah
FORCE true
ANALYTICS true
TASK data print
STRUCTURE crystal1.cif crystal2.cif
Examples:
- path/to/tasks.tadah
EXAMPLES:
- tadah analysis descriptor -d dataset.tadah -p pot.tadah -o out.txt
analysis bfunc
DESCRIPTION:
Evaluate and plot basis functions.
LONG DESCRIPTION:
Long description: Evaluate and plot basis functions.
OPTIONS:
--type <string> [<string> ...]
Basis function type. "2b Y" or "mb N".
Number of arguments: Min 1, Max 2
Description:
Choice of basis function. For example: "2b Y" or "mb N".
Where Y/N controls computation of the cutoff function.
Examples:
- string1 string2
- string1 /path/to/file
--rescale
Rescale the basis function by the cutoff function. This is useful for visualisation purposes.
Default: false
--outfile, -o <string>
String value.
Number of arguments: Min 1, Max 1
Description:
The output file to be written. Multiple files can be specified if the command
produces more than one output.
Examples:
- validString
- /path/to/file
--range, -r <START> <STOP> <NPOINTS>
Plotting range [start stop npoints].
Number of arguments: Min 3, Max 3
Examples:
- 0.1 9.5 100
--numeric <unsigned integer>
Numeric output precision.
Number of arguments: Min 1, Max 1
Default: 12
Description:
Sets the number of decimal places for output.
Examples:
- 12
--verbose, -v <unsigned integer>
Verbosity level. 0-2: ERROR, WARNING, INFO.
Number of arguments: Min 1, Max 1
Default: 1
Description:
Verbosity level. 0: ERROR, 1: WARNING, 2: INFO. The verbosity level controls
the amount of information printed during execution. Higher levels provide
more detailed output.
Examples:
- 2
--derivative
Calculate derivative of the function.
Default: false
--index, -i <index>[,<index>...]
<start>-<stop>
<start>-<stop>:<step>
Index pattern.
Number of arguments: Min 1, Max MAX_INT
Description:
Allows flexible selection of dataset indices. Supports single indices, ranges
(e.g., start-stop), lists, or intervals (start-stop:step). Indices are 1-based.
Repeated indices are removed automatically.
Examples:
- 1,3,5
- 1-4,7,9
- 1-10:2
OPTIONS::input
Provide either a potential file, a configuration file, or a task file.
--potential, -p <file>
Trained model file.
Number of arguments: Min 1, Max 1
Needs: range, type
Excludes: task, config
Examples:
- pot.tadah
--config, -c <file>
Path to a configuration file.
Number of arguments: Min 1, Max 1
Needs: range, type
Excludes: task, potential
Examples:
- config.tadah
- ../config.tadah
- /path/to/config.tadah
--task, -t <file>
A file containing task(s) to be executed.
Number of arguments: Min 1, Max 1
Excludes: ALL
Description:
The task file is a convenient way to specify multiple tasks without having to
provide all the command-line arguments for each task. The task file should be
in the same format as the configuration file, but it can also include additional
information such as the task name and any specific parameters for that task.
A task in a task file begins with the keyword 'TASK' followed by the task name.
The task name is simply a command to be executed or both command and subcommand.
The lines following the TASK keyword should contain parameters required for
the task specified above. For example, CLI --verbose 2 is 'VERBOSE 2' in the
task file.
# Example TASK file containing two tasks:
# Global options
NUMERIC 14 # output precision
VERBOSE 2 # verbosity level
TASK predict
DBFILE db1.tadah db2.tadah db3.tadah
DBFILE db4.tadah db5.tadah db6.tadah
FORCE true
ANALYTICS true
TASK data print
STRUCTURE crystal1.cif crystal2.cif
Examples:
- path/to/tasks.tadah
EXAMPLES:
- tadah analysis bfunc -p pot.tadah -o bfunc.txt -r 0 5 500 --type 2b Y
analysis check_bounds
DESCRIPTION:
Validate HPO bounds: at every corner of the OPTIM box, run the pre-flight audit. Returns non-zero if any corner trips a FAIL finding. CI-friendly.
LONG DESCRIPTION:
Phase 7 of the HPO bound-validation pipeline. Reads the HPOTARGET file
referenced by the seed config, parses every OPTIM <KEY> (range) <lo> <hi>
line into a Bound, samples corners (full 2^k for k <= 12, otherwise a
Latin-hypercube subsample of min(2^k, ceil(k log2(k)))), and runs the
Phase 5 pre-flight audit (run_preflight_from_db) at each corner with
the corner's parameter values substituted into the seed Context.
Returns exit code 0 if all corners pass and 1 if any corner produces a
FAIL finding.
OPTIONS:
--verbose, -v <unsigned integer>
Verbosity level. 0-2: ERROR, WARNING, INFO.
Number of arguments: Min 1, Max 1
Default: 1
Description:
Verbosity level. 0: ERROR, 1: WARNING, 2: INFO. The verbosity level controls
the amount of information printed during execution. Higher levels provide
more detailed output.
Examples:
- 2
--hpotarget <file>
HPO target file.
Number of arguments: Min 1, Max 1
Examples:
- hpotargets.txt
OPTIONS::input
Provide a training config and an HPOTARGET file.
--config, -c <file>
Path to a configuration file.
Number of arguments: Min 1, Max 1
Excludes: task
Examples:
- config.tadah
- ../config.tadah
- /path/to/config.tadah
--task, -t <file>
A file containing task(s) to be executed.
Number of arguments: Min 1, Max 1
Excludes: ALL
Description:
The task file is a convenient way to specify multiple tasks without having to
provide all the command-line arguments for each task. The task file should be
in the same format as the configuration file, but it can also include additional
information such as the task name and any specific parameters for that task.
A task in a task file begins with the keyword 'TASK' followed by the task name.
The task name is simply a command to be executed or both command and subcommand.
The lines following the TASK keyword should contain parameters required for
the task specified above. For example, CLI --verbose 2 is 'VERBOSE 2' in the
task file.
# Example TASK file containing two tasks:
# Global options
NUMERIC 14 # output precision
VERBOSE 2 # verbosity level
TASK predict
DBFILE db1.tadah db2.tadah db3.tadah
DBFILE db4.tadah db5.tadah db6.tadah
FORCE true
ANALYTICS true
TASK data print
STRUCTURE crystal1.cif crystal2.cif
Examples:
- path/to/tasks.tadah
EXAMPLES:
- tadah analysis check_bounds -c train.tadah --hpo-target config.hpo
analysis cutoff
DESCRIPTION:
Evaluate and plot cutoff functions.
LONG DESCRIPTION:
Long description: Evaluate and plot cutoff functions.
OPTIONS:
--outfile, -o <string> [<string> ...]
Output file.
Number of arguments: Min 1, Max MAX_INT
Description:
The output file to be written. Multiple files can be specified if the command
produces more than one output.
Examples:
- output.tadah
--range, -r <START> <STOP> <NPOINTS>
Plotting range [start stop npoints].
Number of arguments: Min 3, Max 3
Examples:
- 0.1 9.5 100
--numeric <unsigned integer>
Numeric output precision.
Number of arguments: Min 1, Max 1
Default: 12
Description:
Sets the number of decimal places for output.
Examples:
- 12
--verbose, -v <unsigned integer>
Verbosity level. 0-2: ERROR, WARNING, INFO.
Number of arguments: Min 1, Max 1
Default: 1
Description:
Verbosity level. 0: ERROR, 1: WARNING, 2: INFO. The verbosity level controls
the amount of information printed during execution. Higher levels provide
more detailed output.
Examples:
- 2
--derivative
Calculate derivative of the function.
Default: false
OPTIONS::input
Provide either a cutoff type or a task file.
--type <string> [<string> ...]
Generic types.
Number of arguments: Min 1, Max MAX_INT
Needs: range
Excludes: task
Examples:
- string1 string2
- string1 /path/to/file
--task, -t <file>
A file containing task(s) to be executed.
Number of arguments: Min 1, Max 1
Excludes: ALL
Description:
The task file is a convenient way to specify multiple tasks without having to
provide all the command-line arguments for each task. The task file should be
in the same format as the configuration file, but it can also include additional
information such as the task name and any specific parameters for that task.
A task in a task file begins with the keyword 'TASK' followed by the task name.
The task name is simply a command to be executed or both command and subcommand.
The lines following the TASK keyword should contain parameters required for
the task specified above. For example, CLI --verbose 2 is 'VERBOSE 2' in the
task file.
# Example TASK file containing two tasks:
# Global options
NUMERIC 14 # output precision
VERBOSE 2 # verbosity level
TASK predict
DBFILE db1.tadah db2.tadah db3.tadah
DBFILE db4.tadah db5.tadah db6.tadah
FORCE true
ANALYTICS true
TASK data print
STRUCTURE crystal1.cif crystal2.cif
Examples:
- path/to/tasks.tadah
EXAMPLES:
- tadah analysis cutoff -o cutoff.txt -r 0 3.14 100 -t "CutCos" --derivative
analysis dataset_stats
DESCRIPTION:
Compute dataset statistics (per-pair r_ij, neighbour counts, energy/force scales) for HPO bound validation.
LONG DESCRIPTION:
Computes per-element-pair distance percentiles + KDE peaks, neighbour-count
percentiles per element, energy-per-atom percentiles, force-norm percentiles,
and a material-class label over the supplied DBFILEs / STRUCTUREs. Writes
the result to a text file (default 'dataset_stats.tadah') consumed by
tadah hpo --suggest-bounds and the pre-flight design-matrix audit.
OPTIONS:
--outfile, -o <string> [<string> ...]
Output file.
Number of arguments: Min 1, Max MAX_INT
Description:
The output file to be written. Multiple files can be specified if the command
produces more than one output.
Examples:
- output.tadah
--verbose, -v <unsigned integer>
Verbosity level. 0-2: ERROR, WARNING, INFO.
Number of arguments: Min 1, Max 1
Default: 1
Description:
Verbosity level. 0: ERROR, 1: WARNING, 2: INFO. The verbosity level controls
the amount of information printed during execution. Higher levels provide
more detailed output.
Examples:
- 2
OPTIONS::input
Structure source or a task file. Select from the following options:
--config, -c <file>
Path to a configuration file.
Number of arguments: Min 1, Max 1
Needs: outfile
Excludes: task, dbfile, structure
Examples:
- config.tadah
- ../config.tadah
- /path/to/config.tadah
--dbfile, -d <string> [<string> ...]
Path(s) to Tadah! database file(s).
Number of arguments: Min 1, Max MAX_INT
Needs: outfile
Excludes: task, config
Description:
Absolute or relative path to the Tadah! database file(s). The relative path
is interpreted relative to the current working directory. Multiple dataset
paths can be provided either as space-separated tokens or by repeating
this key.
Examples:
- dbfile /path/to/dbfile
- dbfile /path/to/dbfile1 /path/to/dbfile2
--structure, -s <string> [<string> ...]
Unified structural input(s).
Number of arguments: Min 1, Max MAX_INT
Needs: outfile
Excludes: task, config
Description:
Supported file formats: .cif (Crystallographic Information File), VASP
(POSCAR/CONTCAR), and CASTEP (.cell). The online option fetches structures
from databases (MP, COD, NOMAD). Multiple structures can be space-separated
or repeated. A mix of files and online sources is allowed.
Examples:
- crystal.cif
- crystal1.cif crystal2.cell
- mp-42 crystal.cif
--task, -t <file>
A file containing task(s) to be executed.
Number of arguments: Min 1, Max 1
Excludes: ALL
Description:
The task file is a convenient way to specify multiple tasks without having to
provide all the command-line arguments for each task. The task file should be
in the same format as the configuration file, but it can also include additional
information such as the task name and any specific parameters for that task.
A task in a task file begins with the keyword 'TASK' followed by the task name.
The task name is simply a command to be executed or both command and subcommand.
The lines following the TASK keyword should contain parameters required for
the task specified above. For example, CLI --verbose 2 is 'VERBOSE 2' in the
task file.
# Example TASK file containing two tasks:
# Global options
NUMERIC 14 # output precision
VERBOSE 2 # verbosity level
TASK predict
DBFILE db1.tadah db2.tadah db3.tadah
DBFILE db4.tadah db5.tadah db6.tadah
FORCE true
ANALYTICS true
TASK data print
STRUCTURE crystal1.cif crystal2.cif
Examples:
- path/to/tasks.tadah
EXAMPLES:
- tadah analysis dataset_stats -c train.tadah --outfile stats.tadah
analysis descriptor
DESCRIPTION:
Calculate structure descriptors.
LONG DESCRIPTION:
Calculate structure descriptors.
OPTIONS:
--potential, -p <file>
Trained model file.
Number of arguments: Min 1, Max 1
Examples:
- pot.tadah
--outfile, -o <string> [<string> ...]
Output file.
Number of arguments: Min 1, Max MAX_INT
Description:
The output file to be written. Multiple files can be specified if the command
produces more than one output.
Examples:
- output.tadah
--index, -i <index>[,<index>...]
<start>-<stop>
<start>-<stop>:<step>
Index pattern.
Number of arguments: Min 1, Max MAX_INT
Description:
Allows flexible selection of dataset indices. Supports single indices, ranges
(e.g., start-stop), lists, or intervals (start-stop:step). Indices are 1-based.
Repeated indices are removed automatically.
Examples:
- 1,3,5
- 1-4,7,9
- 1-10:2
--force, -F
Include forces.
Default: false
--verbose, -v <unsigned integer>
Verbosity level. 0-2: ERROR, WARNING, INFO.
Number of arguments: Min 1, Max 1
Default: 1
Description:
Verbosity level. 0: ERROR, 1: WARNING, 2: INFO. The verbosity level controls
the amount of information printed during execution. Higher levels provide
more detailed output.
Examples:
- 2
--numeric <unsigned integer>
Numeric output precision.
Number of arguments: Min 1, Max 1
Default: 12
Description:
Sets the number of decimal places for output.
Examples:
- 12
--merge
Merge deduplication results into one file.
Default: false
--append
Append to the existing file.
Needs: outfile
Default: false
OPTIONS::input
Structure source or a task file. Select from the following options:
--dbfile, -d <string> [<string> ...]
Path(s) to Tadah! database file(s).
Number of arguments: Min 1, Max MAX_INT
Needs: outfile, potential
Excludes: task
Description:
Absolute or relative path to the Tadah! database file(s). The relative path
is interpreted relative to the current working directory. Multiple dataset
paths can be provided either as space-separated tokens or by repeating
this key.
Examples:
- dbfile /path/to/dbfile
- dbfile /path/to/dbfile1 /path/to/dbfile2
--structure, -s <string> [<string> ...]
Unified structural input(s).
Number of arguments: Min 1, Max MAX_INT
Needs: outfile, potential
Excludes: task, index
Description:
Supported file formats: .cif (Crystallographic Information File), VASP
(POSCAR/CONTCAR), and CASTEP (.cell). The online option fetches structures
from databases (MP, COD, NOMAD). Multiple structures can be space-separated
or repeated. A mix of files and online sources is allowed.
Examples:
- crystal.cif
- crystal1.cif crystal2.cell
- mp-42 crystal.cif
--task, -t <file>
A file containing task(s) to be executed.
Number of arguments: Min 1, Max 1
Excludes: ALL
Description:
The task file is a convenient way to specify multiple tasks without having to
provide all the command-line arguments for each task. The task file should be
in the same format as the configuration file, but it can also include additional
information such as the task name and any specific parameters for that task.
A task in a task file begins with the keyword 'TASK' followed by the task name.
The task name is simply a command to be executed or both command and subcommand.
The lines following the TASK keyword should contain parameters required for
the task specified above. For example, CLI --verbose 2 is 'VERBOSE 2' in the
task file.
# Example TASK file containing two tasks:
# Global options
NUMERIC 14 # output precision
VERBOSE 2 # verbosity level
TASK predict
DBFILE db1.tadah db2.tadah db3.tadah
DBFILE db4.tadah db5.tadah db6.tadah
FORCE true
ANALYTICS true
TASK data print
STRUCTURE crystal1.cif crystal2.cif
Examples:
- path/to/tasks.tadah
EXAMPLES:
- tadah analysis descriptor -d dataset.tadah -p pot.tadah -o out.txt --index 1,3,5
analysis suggest_bounds
DESCRIPTION:
Suggest data-driven OPTIM bounds for the configured descriptors.
LONG DESCRIPTION:
Reads the user's training config (DBFILEs + TYPE2B / TYPEMB), computes
dataset statistics (per-pair r_ij percentiles + KDE peaks), then walks
each configured descriptor's meta() and proposes one OPTIM bound per
parameter. Writes a compilable OPTIM block (or to stdout if --outfile
is omitted). Phase 4 of the HPO bound-validation pipeline.
OPTIONS:
--outfile, -o <string> [<string> ...]
Output file.
Number of arguments: Min 1, Max MAX_INT
Description:
The output file to be written. Multiple files can be specified if the command
produces more than one output.
Examples:
- output.tadah
--verbose, -v <unsigned integer>
Verbosity level. 0-2: ERROR, WARNING, INFO.
Number of arguments: Min 1, Max 1
Default: 1
Description:
Verbosity level. 0: ERROR, 1: WARNING, 2: INFO. The verbosity level controls
the amount of information printed during execution. Higher levels provide
more detailed output.
Examples:
- 2
OPTIONS::input
Source: a training config or a task file.
--config, -c <file>
Path to a configuration file.
Number of arguments: Min 1, Max 1
Excludes: task
Examples:
- config.tadah
- ../config.tadah
- /path/to/config.tadah
--task, -t <file>
A file containing task(s) to be executed.
Number of arguments: Min 1, Max 1
Excludes: ALL
Description:
The task file is a convenient way to specify multiple tasks without having to
provide all the command-line arguments for each task. The task file should be
in the same format as the configuration file, but it can also include additional
information such as the task name and any specific parameters for that task.
A task in a task file begins with the keyword 'TASK' followed by the task name.
The task name is simply a command to be executed or both command and subcommand.
The lines following the TASK keyword should contain parameters required for
the task specified above. For example, CLI --verbose 2 is 'VERBOSE 2' in the
task file.
# Example TASK file containing two tasks:
# Global options
NUMERIC 14 # output precision
VERBOSE 2 # verbosity level
TASK predict
DBFILE db1.tadah db2.tadah db3.tadah
DBFILE db4.tadah db5.tadah db6.tadah
FORCE true
ANALYTICS true
TASK data print
STRUCTURE crystal1.cif crystal2.cif
Examples:
- path/to/tasks.tadah
EXAMPLES:
- tadah analysis suggest_bounds -c train.tadah --outfile suggested.hpo
data
DESCRIPTION:
Dataset management commands.
LONG DESCRIPTION:
Dataset management commands (convert, print, write, merge, split, dedup, sample, balance).
OPTIONS:
--verbose, -v <unsigned integer>
Verbosity level. 0-2: ERROR, WARNING, INFO.
Number of arguments: Min 1, Max 1
Default: 1
Description:
Verbosity level. 0: ERROR, 1: WARNING, 2: INFO. The verbosity level controls
the amount of information printed during execution. Higher levels provide
more detailed output.
Examples:
- 2
--task, -t <file>
A file containing task(s) to be executed.
Number of arguments: Min 1, Max 1
Excludes: ALL
Description:
The task file is a convenient way to specify multiple tasks without having to
provide all the command-line arguments for each task. The task file should be
in the same format as the configuration file, but it can also include additional
information such as the task name and any specific parameters for that task.
A task in a task file begins with the keyword 'TASK' followed by the task name.
The task name is simply a command to be executed or both command and subcommand.
The lines following the TASK keyword should contain parameters required for
the task specified above. For example, CLI --verbose 2 is 'VERBOSE 2' in the
task file.
# Example TASK file containing two tasks:
# Global options
NUMERIC 14 # output precision
VERBOSE 2 # verbosity level
TASK predict
DBFILE db1.tadah db2.tadah db3.tadah
DBFILE db4.tadah db5.tadah db6.tadah
FORCE true
ANALYTICS true
TASK data print
STRUCTURE crystal1.cif crystal2.cif
Examples:
- path/to/tasks.tadah
EXAMPLES:
- tadah data --task tasks.tadah
data balance
DESCRIPTION:
Apply energy shifts and/or rescaling to a dataset.
LONG DESCRIPTION:
Modify a dataset by applying element-specific energy shifts or rescaling
the weights for energies, forces, and stresses. The procedure can include
threshold checks, forcing near-zero values to a default weight, while large
magnitudes are inversely weighted. The updated dataset is then written to
one or more output files, which can be merged if desired. This approach
enhances the dataset's consistency and is especially useful when refining
potential parameters or emphasizing certain configurations during training.
OPTIONS:
--force, -F
Apply rescaling to forces.
Default: false
--stress, -S
Apply rescaling to stresses.
Default: false
--threshold <double> [<double> ...]
Floating point thresholds for energy, force, and stress.
Number of arguments: Min 1, Max 3
Default: 1e-4, 1e-5, 1e-6
Description:
If energy or the sum of force norms or the stress matrix norm exceeds the
corresponding threshold, the relevant quantity will be rescaled using an
inverse weighting..
Examples:
- 2.0 -4.65 0.4
- -1.0
--rescale
Rescale structure weights.
Default: false
Description:
Applies inverse weighting to energies, forces, and stresses based on their
magnitudes. Specifically:
• Energies: 1 / | energy |
• Total force: 1 / Σ‖ force_i ‖
• Stress: 1 / ‖stress‖
This ensures smaller magnitudes keep their weights, while large values are
downweighted to mitigate numerical instability.
--outfile, -o <string> [<string> ...]
Output file.
Number of arguments: Min 1, Max MAX_INT
Description:
The output file to be written. Multiple files can be specified if the command
produces more than one output.
Examples:
- output.tadah
--eshift <double> [<double> ...]
Per-atom reference energy to subtract from each configuration.
Number of arguments: Min 1, Max MAX_INT
Description:
Per-element reference energies. If there are multiple species, the number of
values must match the number of species (sorted by Z). At load time the total
energy of each configuration is reduced by sum_Z N_Z * ESHIFT[Z], so an
isolated-atom config with energy E_atom and ESHIFT[Z]=E_atom yields a
post-shift energy of zero. Used by tadah train, tadah predict, tadah hpo,
and tadah data balance. Persisted into pot.tadah for prediction round-trip.
Examples:
- 0.5
- 0.5 -0.1
--numeric <unsigned integer>
Numeric output precision.
Number of arguments: Min 1, Max 1
Default: 12
Description:
Sets the number of decimal places for output.
Examples:
- 12
--verbose, -v <unsigned integer>
Verbosity level. 0-2: ERROR, WARNING, INFO.
Number of arguments: Min 1, Max 1
Default: 1
Description:
Verbosity level. 0: ERROR, 1: WARNING, 2: INFO. The verbosity level controls
the amount of information printed during execution. Higher levels provide
more detailed output.
Examples:
- 2
--append
Append to the existing file.
Needs: outfile
Default: false
--merge
Merge deduplication results into one file.
Default: false
--index, -i <index>[,<index>...]
<start>-<stop>
<start>-<stop>:<step>
Index pattern.
Number of arguments: Min 1, Max MAX_INT
Description:
Allows flexible selection of dataset indices. Supports single indices, ranges
(e.g., start-stop), lists, or intervals (start-stop:step). Indices are 1-based.
Repeated indices are removed automatically.
Examples:
- 1,3,5
- 1-4,7,9
- 1-10:2
OPTIONS::input
Select from the following options:
--dbfile, -d <string> [<string> ...]
Path(s) to Tadah! database file(s).
Number of arguments: Min 1, Max MAX_INT
Needs: outfile
Excludes: task
Description:
Absolute or relative path to the Tadah! database file(s). The relative path
is interpreted relative to the current working directory. Multiple dataset
paths can be provided either as space-separated tokens or by repeating
this key.
Examples:
- dbfile /path/to/dbfile
- dbfile /path/to/dbfile1 /path/to/dbfile2
--task, -t <file>
A file containing task(s) to be executed.
Number of arguments: Min 1, Max 1
Excludes: ALL
Description:
The task file is a convenient way to specify multiple tasks without having to
provide all the command-line arguments for each task. The task file should be
in the same format as the configuration file, but it can also include additional
information such as the task name and any specific parameters for that task.
A task in a task file begins with the keyword 'TASK' followed by the task name.
The task name is simply a command to be executed or both command and subcommand.
The lines following the TASK keyword should contain parameters required for
the task specified above. For example, CLI --verbose 2 is 'VERBOSE 2' in the
task file.
# Example TASK file containing two tasks:
# Global options
NUMERIC 14 # output precision
VERBOSE 2 # verbosity level
TASK predict
DBFILE db1.tadah db2.tadah db3.tadah
DBFILE db4.tadah db5.tadah db6.tadah
FORCE true
ANALYTICS true
TASK data print
STRUCTURE crystal1.cif crystal2.cif
Examples:
- path/to/tasks.tadah
EXAMPLES:
- tadah data balance -d db.tadah --rescale --eshift 0.5 --numeric 16 --outfile balanced.tadah
- tadah data balance -d db1.tadah db2.tadah --rescale --outfile balanced1.tadah balanced2.tadah
data convert
DESCRIPTION:
Convert DFT output file(s) to Tadah! dataset format.
LONG DESCRIPTION:
Convert DFT output file(s) to Tadah! dataset format.
OPTIONS:
--outfile, -o <string> [<string> ...]
Output file.
Number of arguments: Min 1, Max MAX_INT
Description:
The output file to be written. Multiple files can be specified if the command
produces more than one output.
Examples:
- output.tadah
--numeric <unsigned integer>
Numeric output precision.
Number of arguments: Min 1, Max 1
Default: 12
Description:
Sets the number of decimal places for output.
Examples:
- 12
--verbose, -v <unsigned integer>
Verbosity level. 0-2: ERROR, WARNING, INFO.
Number of arguments: Min 1, Max 1
Default: 1
Description:
Verbosity level. 0: ERROR, 1: WARNING, 2: INFO. The verbosity level controls
the amount of information printed during execution. Higher levels provide
more detailed output.
Examples:
- 2
--append
Append to the existing file.
Needs: outfile
Default: false
OPTIONS::input
Input sources for printing. Select from the following options:
--dft-file <string> [<string> ...]
Input DFT file(s).
Number of arguments: Min 1, Max MAX_INT
Needs: outfile
Excludes: task
Description:
A single file or multiple files (space-separated). Used to extract reference
data for training. Supported formats: VASP (OUTCAR, vasprun.xml), CASTEP
(.castep, .md, .geom).
Examples:
- run1.outcar
- run1.outcar run2.outcar
--task, -t <file>
A file containing task(s) to be executed.
Number of arguments: Min 1, Max 1
Excludes: ALL
Description:
The task file is a convenient way to specify multiple tasks without having to
provide all the command-line arguments for each task. The task file should be
in the same format as the configuration file, but it can also include additional
information such as the task name and any specific parameters for that task.
A task in a task file begins with the keyword 'TASK' followed by the task name.
The task name is simply a command to be executed or both command and subcommand.
The lines following the TASK keyword should contain parameters required for
the task specified above. For example, CLI --verbose 2 is 'VERBOSE 2' in the
task file.
# Example TASK file containing two tasks:
# Global options
NUMERIC 14 # output precision
VERBOSE 2 # verbosity level
TASK predict
DBFILE db1.tadah db2.tadah db3.tadah
DBFILE db4.tadah db5.tadah db6.tadah
FORCE true
ANALYTICS true
TASK data print
STRUCTURE crystal1.cif crystal2.cif
Examples:
- path/to/tasks.tadah
EXAMPLES:
- tadah data convert --dft-file run1.outcar -o output.tadah
data dedup
DESCRIPTION:
Remove duplicate structures from a dataset.
LONG DESCRIPTION:
Remove duplicate structures from Tadah! dataset(s). The merge option combines output into single file.
OPTIONS:
--outfile, -o <string> [<string> ...]
Output file.
Number of arguments: Min 1, Max MAX_INT
Description:
The output file to be written. Multiple files can be specified if the command
produces more than one output.
Examples:
- output.tadah
--numeric <unsigned integer>
Numeric output precision.
Number of arguments: Min 1, Max 1
Default: 12
Description:
Sets the number of decimal places for output.
Examples:
- 12
--verbose, -v <unsigned integer>
Verbosity level. 0-2: ERROR, WARNING, INFO.
Number of arguments: Min 1, Max 1
Default: 1
Description:
Verbosity level. 0: ERROR, 1: WARNING, 2: INFO. The verbosity level controls
the amount of information printed during execution. Higher levels provide
more detailed output.
Examples:
- 2
--threshold <double> [<double> ...]
Floating point comparison threshold.
Number of arguments: Min 1, Max MAX_INT
Examples:
- 1e-4
--merge
Merge deduplication results into one file.
Default: false
--append
Append to the existing file.
Needs: outfile
Default: false
OPTIONS::input
Select from the following options:
--dbfile, -d <string> [<string> ...]
Path(s) to Tadah! database file(s).
Number of arguments: Min 1, Max MAX_INT
Needs: outfile
Excludes: task
Description:
Absolute or relative path to the Tadah! database file(s). The relative path
is interpreted relative to the current working directory. Multiple dataset
paths can be provided either as space-separated tokens or by repeating
this key.
Examples:
- dbfile /path/to/dbfile
- dbfile /path/to/dbfile1 /path/to/dbfile2
--task, -t <file>
A file containing task(s) to be executed.
Number of arguments: Min 1, Max 1
Excludes: ALL
Description:
The task file is a convenient way to specify multiple tasks without having to
provide all the command-line arguments for each task. The task file should be
in the same format as the configuration file, but it can also include additional
information such as the task name and any specific parameters for that task.
A task in a task file begins with the keyword 'TASK' followed by the task name.
The task name is simply a command to be executed or both command and subcommand.
The lines following the TASK keyword should contain parameters required for
the task specified above. For example, CLI --verbose 2 is 'VERBOSE 2' in the
task file.
# Example TASK file containing two tasks:
# Global options
NUMERIC 14 # output precision
VERBOSE 2 # verbosity level
TASK predict
DBFILE db1.tadah db2.tadah db3.tadah
DBFILE db4.tadah db5.tadah db6.tadah
FORCE true
ANALYTICS true
TASK data print
STRUCTURE crystal1.cif crystal2.cif
Examples:
- path/to/tasks.tadah
EXAMPLES:
- tadah data dedup -d db1.tadah db2.tadah -o dedup1.tadah dedup2.tadah
- tadah data dedup -d db1.tadah db2,tadah -o db_merged.tadah --merge
data merge
DESCRIPTION:
Merge multiple dataset files into a single file.
LONG DESCRIPTION:
Merge multiple dataset files into a single file.
OPTIONS:
--outfile, -o <string>
String value.
Number of arguments: Min 1, Max 1
Description:
The output file to be written. Multiple files can be specified if the command
produces more than one output.
Examples:
- validString
- /path/to/file
--dbfile, -d <string> [<string> ...]
Path(s) to Tadah! database file(s).
Number of arguments: Min 1, Max MAX_INT
Description:
Absolute or relative path to the Tadah! database file(s). The relative path
is interpreted relative to the current working directory. Multiple dataset
paths can be provided either as space-separated tokens or by repeating
this key.
Examples:
- dbfile /path/to/dbfile
- dbfile /path/to/dbfile1 /path/to/dbfile2
--verbose, -v <unsigned integer>
Verbosity level. 0-2: ERROR, WARNING, INFO.
Number of arguments: Min 1, Max 1
Default: 1
Description:
Verbosity level. 0: ERROR, 1: WARNING, 2: INFO. The verbosity level controls
the amount of information printed during execution. Higher levels provide
more detailed output.
Examples:
- 2
--numeric <unsigned integer>
Numeric output precision.
Number of arguments: Min 1, Max 1
Default: 12
Description:
Sets the number of decimal places for output.
Examples:
- 12
OPTIONS::input
Sources for merging. Select from the following options:
--dbfile, -d <string> [<string> ...]
Path(s) to Tadah! database file(s).
Number of arguments: Min 1, Max MAX_INT
Description:
Absolute or relative path to the Tadah! database file(s). The relative path
is interpreted relative to the current working directory. Multiple dataset
paths can be provided either as space-separated tokens or by repeating
this key.
Examples:
- dbfile /path/to/dbfile
- dbfile /path/to/dbfile1 /path/to/dbfile2
--task, -t <file>
A file containing task(s) to be executed.
Number of arguments: Min 1, Max 1
Excludes: ALL
Description:
The task file is a convenient way to specify multiple tasks without having to
provide all the command-line arguments for each task. The task file should be
in the same format as the configuration file, but it can also include additional
information such as the task name and any specific parameters for that task.
A task in a task file begins with the keyword 'TASK' followed by the task name.
The task name is simply a command to be executed or both command and subcommand.
The lines following the TASK keyword should contain parameters required for
the task specified above. For example, CLI --verbose 2 is 'VERBOSE 2' in the
task file.
# Example TASK file containing two tasks:
# Global options
NUMERIC 14 # output precision
VERBOSE 2 # verbosity level
TASK predict
DBFILE db1.tadah db2.tadah db3.tadah
DBFILE db4.tadah db5.tadah db6.tadah
FORCE true
ANALYTICS true
TASK data print
STRUCTURE crystal1.cif crystal2.cif
Examples:
- path/to/tasks.tadah
EXAMPLES:
- tadah data merge -d db1.tadah db2.tadah -o merged.tadah
data print
DESCRIPTION:
Print structure information to screen.
LONG DESCRIPTION:
Print structure(s) information from dataset or structure files.
OPTIONS:
--index, -i <index>[,<index>...]
<start>-<stop>
<start>-<stop>:<step>
Index pattern.
Number of arguments: Min 1, Max MAX_INT
Description:
Allows flexible selection of dataset indices. Supports single indices, ranges
(e.g., start-stop), lists, or intervals (start-stop:step). Indices are 1-based.
Repeated indices are removed automatically.
Examples:
- 1,3,5
- 1-4,7,9
- 1-10:2
--numeric <unsigned integer>
Numeric output precision.
Number of arguments: Min 1, Max 1
Default: 12
Description:
Sets the number of decimal places for output.
Examples:
- 12
OPTIONS::input
Input sources for printing. Select from the following options:
--dbfile, -d <string>
String value.
Number of arguments: Min 1, Max 1
Excludes: task
Description:
Absolute or relative path to the Tadah! database file(s). The relative path
is interpreted relative to the current working directory. Multiple dataset
paths can be provided either as space-separated tokens or by repeating
this key.
Examples:
- validString
- /path/to/file
--structure, -s <string> [<string> ...]
Unified structural input(s).
Number of arguments: Min 1, Max MAX_INT
Excludes: task, index
Description:
Supported file formats: .cif (Crystallographic Information File), VASP
(POSCAR/CONTCAR), and CASTEP (.cell). The online option fetches structures
from databases (MP, COD, NOMAD). Multiple structures can be space-separated
or repeated. A mix of files and online sources is allowed.
Examples:
- crystal.cif
- crystal1.cif crystal2.cell
- mp-42 crystal.cif
--task, -t <file>
A file containing task(s) to be executed.
Number of arguments: Min 1, Max 1
Excludes: ALL
Description:
The task file is a convenient way to specify multiple tasks without having to
provide all the command-line arguments for each task. The task file should be
in the same format as the configuration file, but it can also include additional
information such as the task name and any specific parameters for that task.
A task in a task file begins with the keyword 'TASK' followed by the task name.
The task name is simply a command to be executed or both command and subcommand.
The lines following the TASK keyword should contain parameters required for
the task specified above. For example, CLI --verbose 2 is 'VERBOSE 2' in the
task file.
# Example TASK file containing two tasks:
# Global options
NUMERIC 14 # output precision
VERBOSE 2 # verbosity level
TASK predict
DBFILE db1.tadah db2.tadah db3.tadah
DBFILE db4.tadah db5.tadah db6.tadah
FORCE true
ANALYTICS true
TASK data print
STRUCTURE crystal1.cif crystal2.cif
Examples:
- path/to/tasks.tadah
EXAMPLES:
- tadah data print -d dataset.tadah
- tadah data print -s crystal.cif
data sample
DESCRIPTION:
Sample configurations from a dataset.
LONG DESCRIPTION:
Sample a subset of configurations from an existing dataset to create a new,
single output dataset. For the --index option, ensure requested sample size
does not exceed the number of available configurations.
OPTIONS:
--outfile, -o <string>
String value.
Number of arguments: Min 1, Max 1
Description:
The output file to be written. Multiple files can be specified if the command
produces more than one output.
Examples:
- validString
- /path/to/file
--uniform <unsigned integer>
Sample uniformly every N-th entry.
Number of arguments: Min 1, Max 1
Excludes: random, index
Examples:
- 10
--random <unsigned integer>
Randomly sample N entries.
Number of arguments: Min 1, Max 1
Excludes: uniform, index
Examples:
- 5
--index, -i <index>[,<index>...]
<start>-<stop>
<start>-<stop>:<step>
Index pattern.
Number of arguments: Min 1, Max MAX_INT
Excludes: random, uniform
Description:
Allows flexible selection of dataset indices. Supports single indices, ranges
(e.g., start-stop), lists, or intervals (start-stop:step). Indices are 1-based.
Repeated indices are removed automatically.
Examples:
- 1,3,5
- 1-4,7,9
- 1-10:2
--verbose, -v <unsigned integer>
Verbosity level. 0-2: ERROR, WARNING, INFO.
Number of arguments: Min 1, Max 1
Default: 1
Description:
Verbosity level. 0: ERROR, 1: WARNING, 2: INFO. The verbosity level controls
the amount of information printed during execution. Higher levels provide
more detailed output.
Examples:
- 2
--numeric <unsigned integer>
Numeric output precision.
Number of arguments: Min 1, Max 1
Default: 12
Description:
Sets the number of decimal places for output.
Examples:
- 12
--append
Append to the existing file.
Needs: outfile
Default: false
OPTIONS::input
--dbfile, -d <string> [<string> ...]
Path(s) to Tadah! database file(s).
Number of arguments: Min 1, Max MAX_INT
Needs: outfile
Excludes: task
Description:
Absolute or relative path to the Tadah! database file(s). The relative path
is interpreted relative to the current working directory. Multiple dataset
paths can be provided either as space-separated tokens or by repeating
this key.
Examples:
- dbfile /path/to/dbfile
- dbfile /path/to/dbfile1 /path/to/dbfile2
--task, -t <file>
A file containing task(s) to be executed.
Number of arguments: Min 1, Max 1
Excludes: ALL
Description:
The task file is a convenient way to specify multiple tasks without having to
provide all the command-line arguments for each task. The task file should be
in the same format as the configuration file, but it can also include additional
information such as the task name and any specific parameters for that task.
A task in a task file begins with the keyword 'TASK' followed by the task name.
The task name is simply a command to be executed or both command and subcommand.
The lines following the TASK keyword should contain parameters required for
the task specified above. For example, CLI --verbose 2 is 'VERBOSE 2' in the
task file.
# Example TASK file containing two tasks:
# Global options
NUMERIC 14 # output precision
VERBOSE 2 # verbosity level
TASK predict
DBFILE db1.tadah db2.tadah db3.tadah
DBFILE db4.tadah db5.tadah db6.tadah
FORCE true
ANALYTICS true
TASK data print
STRUCTURE crystal1.cif crystal2.cif
Examples:
- path/to/tasks.tadah
EXAMPLES:
- tadah data sample -d full.tadah -o sample.tadah
data split
DESCRIPTION:
Split a dataset into parts.
LONG DESCRIPTION:
Split a dataset into parts.
OPTIONS:
--even
Split dataset into equal-size partitions. The number of partitions is determined by the number of output files provided. The last partition may be smaller if the dataset size is not divisible by the number of partitions.
Excludes: chunk, percent
Default: false
--chunk <unsigned integer> [<unsigned integer> ...]
Specify chunk sizes.
Number of arguments: Min 1, Max MAX_INT
Excludes: even, percent
Examples:
- 20 5 3
- 10
--percent <unsigned integer> [<unsigned integer> ...]
Specify percentage partition.
Number of arguments: Min 1, Max MAX_INT
Excludes: even, chunk
Examples:
- 20 5 3
- 10
--outfile, -o <string> [<string> ...]
Output file.
Number of arguments: Min 1, Max MAX_INT
Description:
The output file to be written. Multiple files can be specified if the command
produces more than one output.
Examples:
- output.tadah
--shuffle
Randomize entries before splitting.
Default: false
--numeric <unsigned integer>
Numeric output precision.
Number of arguments: Min 1, Max 1
Default: 12
Description:
Sets the number of decimal places for output.
Examples:
- 12
--verbose, -v <unsigned integer>
Verbosity level. 0-2: ERROR, WARNING, INFO.
Number of arguments: Min 1, Max 1
Default: 1
Description:
Verbosity level. 0: ERROR, 1: WARNING, 2: INFO. The verbosity level controls
the amount of information printed during execution. Higher levels provide
more detailed output.
Examples:
- 2
--append
Append to the existing file.
Needs: outfile
Default: false
OPTIONS::input
Select from the following options:
--dbfile, -d <string> [<string> ...]
Path(s) to Tadah! database file(s).
Number of arguments: Min 1, Max MAX_INT
Description:
Absolute or relative path to the Tadah! database file(s). The relative path
is interpreted relative to the current working directory. Multiple dataset
paths can be provided either as space-separated tokens or by repeating
this key.
Examples:
- dbfile /path/to/dbfile
- dbfile /path/to/dbfile1 /path/to/dbfile2
--task, -t <file>
A file containing task(s) to be executed.
Number of arguments: Min 1, Max 1
Excludes: ALL
Description:
The task file is a convenient way to specify multiple tasks without having to
provide all the command-line arguments for each task. The task file should be
in the same format as the configuration file, but it can also include additional
information such as the task name and any specific parameters for that task.
A task in a task file begins with the keyword 'TASK' followed by the task name.
The task name is simply a command to be executed or both command and subcommand.
The lines following the TASK keyword should contain parameters required for
the task specified above. For example, CLI --verbose 2 is 'VERBOSE 2' in the
task file.
# Example TASK file containing two tasks:
# Global options
NUMERIC 14 # output precision
VERBOSE 2 # verbosity level
TASK predict
DBFILE db1.tadah db2.tadah db3.tadah
DBFILE db4.tadah db5.tadah db6.tadah
FORCE true
ANALYTICS true
TASK data print
STRUCTURE crystal1.cif crystal2.cif
Examples:
- path/to/tasks.tadah
EXAMPLES:
- tadah data split -d db.tadah -o part1.tadah part2.tadah --even
data write
DESCRIPTION:
Write structures into a chosen format.
LONG DESCRIPTION:
Write structures from a dataset or a structure file or online source into a chosen format.
OPTIONS:
--outfile, -o <string> [<string> ...]
Output file.
Number of arguments: Min 1, Max MAX_INT
Description:
The output file to be written. Multiple files can be specified if the command
produces more than one output.
Examples:
- output.tadah
--index, -i <index>[,<index>...]
<start>-<stop>
<start>-<stop>:<step>
Index pattern.
Number of arguments: Min 1, Max MAX_INT
Description:
Allows flexible selection of dataset indices. Supports single indices, ranges
(e.g., start-stop), lists, or intervals (start-stop:step). Indices are 1-based.
Repeated indices are removed automatically.
Examples:
- 1,3,5
- 1-4,7,9
- 1-10:2
--format, -f <fmt>
Output format (e.g., vasp, castep, lammps).
Number of arguments: Min 1, Max 1
Examples:
- castep
- lammps
- vasp
--numeric <unsigned integer>
Numeric output precision.
Number of arguments: Min 1, Max 1
Default: 12
Description:
Sets the number of decimal places for output.
Examples:
- 12
--verbose, -v <unsigned integer>
Verbosity level. 0-2: ERROR, WARNING, INFO.
Number of arguments: Min 1, Max 1
Default: 1
Description:
Verbosity level. 0: ERROR, 1: WARNING, 2: INFO. The verbosity level controls
the amount of information printed during execution. Higher levels provide
more detailed output.
Examples:
- 2
OPTIONS::input
Structure sources for writing. Select from the following options:
--dbfile, -d <string>
String value.
Number of arguments: Min 1, Max 1
Needs: outfile, index, format
Excludes: task
Description:
Absolute or relative path to the Tadah! database file(s). The relative path
is interpreted relative to the current working directory. Multiple dataset
paths can be provided either as space-separated tokens or by repeating
this key.
Examples:
- validString
- /path/to/file
--structure, -s <string> [<string> ...]
Unified structural input(s).
Number of arguments: Min 1, Max MAX_INT
Needs: outfile, format
Excludes: task, index
Description:
Supported file formats: .cif (Crystallographic Information File), VASP
(POSCAR/CONTCAR), and CASTEP (.cell). The online option fetches structures
from databases (MP, COD, NOMAD). Multiple structures can be space-separated
or repeated. A mix of files and online sources is allowed.
Examples:
- crystal.cif
- crystal1.cif crystal2.cell
- mp-42 crystal.cif
--task, -t <file>
A file containing task(s) to be executed.
Number of arguments: Min 1, Max 1
Excludes: ALL
Description:
The task file is a convenient way to specify multiple tasks without having to
provide all the command-line arguments for each task. The task file should be
in the same format as the configuration file, but it can also include additional
information such as the task name and any specific parameters for that task.
A task in a task file begins with the keyword 'TASK' followed by the task name.
The task name is simply a command to be executed or both command and subcommand.
The lines following the TASK keyword should contain parameters required for
the task specified above. For example, CLI --verbose 2 is 'VERBOSE 2' in the
task file.
# Example TASK file containing two tasks:
# Global options
NUMERIC 14 # output precision
VERBOSE 2 # verbosity level
TASK predict
DBFILE db1.tadah db2.tadah db3.tadah
DBFILE db4.tadah db5.tadah db6.tadah
FORCE true
ANALYTICS true
TASK data print
STRUCTURE crystal1.cif crystal2.cif
Examples:
- path/to/tasks.tadah
EXAMPLES:
- tadah data write -d dataset.tadah -o output.cell -f cell -i 7
explain
DESCRIPTION:
Explain tadah command or option in more detail.
LONG DESCRIPTION:
This is a help command that provides detailed information about a specific command or option in the Tadah! software. It is useful for users who want to understand the purpose and usage of a particular command or option.
OPTIONS:
OPTION <command>
<command>.<option>
<command>.<subcommand>.<option>
Command or option to explain in a dot separated format.
Required: true
Number of arguments: Min 1, Max 1
Description:
The command or option to explain. The format is dot-separated, where each part represents a level of the command hierarchy. For example, to explain the 'verbose' option of the 'train' command, you would use 'train.verbose'.
Examples:
- tadah explain train.task
- tadah explain data.split.even
EXAMPLES:
- tadah explain task
- tadah explain train.verbose
- tadah explain data.split.even
hpo
DESCRIPTION:
Optimize the model architecture and hyperparameters.
LONG DESCRIPTION:
Refine your model's architecture and hyperparameters using Tadah!'s nested
fitting procedure, an iterative approach that goes beyond standard force-
and energy-focused methods. By evaluating trial potentials with LAMMPS
scripts, this framework allows you to incorporate performance constraints
such as surface energies or phase stability, significantly enhancing model
transferability. The global optimization algorithm systematically explores
the parameter space, producing a robust interatomic potential tailored to
your priorities for accuracy, speed, and other metrics. This flexible
workflow enables users to define search space constraints, assign weights
to different objectives, and tune performance for a wide range of
applications.
OPTIONS:
--force, -F
Include forces.
Default: false
--stress, -S
Include stresses.
Default: false
--verbose, -v <unsigned integer>
Verbosity level. 0-2: ERROR, WARNING, INFO.
Number of arguments: Min 1, Max 1
Default: 1
Description:
Verbosity level. 0: ERROR, 1: WARNING, 2: INFO. The verbosity level controls
the amount of information printed during execution. Higher levels provide
more detailed output.
Examples:
- 2
--lscale <double>
Uniform length rescale factor applied to atomic positions, cell, and reference forces at load time.
Number of arguments: Min 1, Max 1
Default: 1.0
Description:
Multiplies atomic positions and cell vectors by this factor at the moment a
dataset is loaded for training, prediction, or HPO. Reference forces are
divided by the factor (chain rule on E(r)); stresses (stored as virial in
energy units) are invariant under uniform length rescaling. The chosen factor
is persisted into pot.tadah so future tadah predict and tadah hpo runs
apply the same transformation. Use --no-lscale at predict time to override.
LSCALE is a training-side concept: the LAMMPS pair_style does NOT re-apply
LSCALE. The user is expected to provide LAMMPS positions at the scale that
matches the trained model (e.g. experimental lattice).
Examples:
- 1.0030
--eshift <double> [<double> ...]
Per-atom reference energy to subtract from each configuration.
Number of arguments: Min 1, Max MAX_INT
Description:
Per-element reference energies. If there are multiple species, the number of
values must match the number of species (sorted by Z). At load time the total
energy of each configuration is reduced by sum_Z N_Z * ESHIFT[Z], so an
isolated-atom config with energy E_atom and ESHIFT[Z]=E_atom yields a
post-shift energy of zero. Used by tadah train, tadah predict, tadah hpo,
and tadah data balance. Persisted into pot.tadah for prediction round-trip.
Examples:
- 0.5
- 0.5 -0.1
--eshift-atom
Derive ESHIFT from isolated-atom configurations in the dataset (mean per Z).
Default: false
Description:
Scans the loaded dataset for single-atom configurations (natoms == 1), groups
them by atomic number, and sets ESHIFT[Z] to the mean per-Z energy. If a
species has no isolated-atom config in the dataset, ESHIFT[Z] = 0 for that
species and a WARNING is logged. If multiple isolated-atom configs of the same
Z disagree by more than 1e-3 eV, an INFO line records the spread.
Mutually exclusive with explicit ESHIFT and ESHIFT_DBATOM.
--eshift-dbatom
Derive ESHIFT by least-squares atomic-energy fit over the database.
Default: false
Description:
Fits per-element reference energies by least squares: minimise
||y - M beta||^2 where y[i] is the total energy of configuration i and
M[i, k] is the count of species k in configuration i. The fitted beta_k
becomes ESHIFT[Z(k)]. More robust than ESHIFT_ATOM when the dataset has no
isolated-atom configs but does have compositional diversity.
Mutually exclusive with explicit ESHIFT and ESHIFT_ATOM.
--efilter <E_min_per_atom> <E_max_per_atom>
Drop configurations whose per-atom energy is outside [E_min, E_max] (eV).
Number of arguments: Min 2, Max 2
Description:
Outlier filter applied at load time before any energy-shift derivation or
training-weight assignment, so outliers do not poison ESHIFT_ATOM /
ESHIFT_DBATOM / EWEIGHT_TEMP. The threshold is compared against E/N_atoms
(per-atom energy). Both bounds must be supplied. To disable, omit the key.
Examples:
- -12.0 -2.0
--ffilter <double>
Drop configurations where any atomic force magnitude exceeds this value (eV/Å).
Number of arguments: Min 1, Max 1
Description:
Outlier filter applied at load time. A configuration is dropped if any single
atom has ‖F‖ > FFILTER. Useful for catching unconverged SCF or otherwise
broken DFT runs.
Examples:
- 20.0
--wdbfile <double> [<double> ...]
Per-dataset weight multipliers, one per DBFILE entry.
Number of arguments: Min 1, Max MAX_INT
Description:
Multiplies eweight, fweight, and sweight of every configuration in the
corresponding DBFILE by the given factor. Use to bias training toward or away
from particular datasets. Composes multiplicatively with WDBFILE_AUTO.
Examples:
- 1.0 0.5 0.1
--wdbfile-auto <double>
Auto size-balance datasets: per-config weight multiplied by 1/N_i^alpha.
Number of arguments: Min 1, Max 1
Default: 0.0
Description:
Rebalances per-dataset contributions to the training loss by multiplying each
configuration's weight by N_i^(-alpha), where N_i is the number of (post-
filter) configurations in dataset i. alpha=0 disables (default). alpha=0.5
is the recommended starting point (sqrt-inverse, soft balance). alpha=1
fully equalises aggregate dataset contribution. Composes multiplicatively
with user-given WDBFILE.
Examples:
- 0.5
- 1.0
--eweight-temp <double>
Boltzmann reweighting temperature in Kelvin (multiplies eweight).
Number of arguments: Min 1, Max 1
Description:
After ESHIFT is applied, multiplies each configuration's eweight by
exp(-(E/N - E_min)/(kB * T)) where E_min is the minimum per-atom energy in
the dataset and kB = 8.617333262e-5 eV/K. Emphasises low-energy
configurations. Composes multiplicatively with the per-structure eweight
already in the dataset file. Omit the key to disable.
Examples:
- 300
- 1000
--zero-com-force
Subtract per-config mean force so each configuration has zero net force.
Default: false
Description:
Per configuration, subtracts the mean force from each atom so that the sum of
forces over the configuration is exactly zero. Standard DFT post-processing
trick to remove residual translational forces from incomplete relaxation/SCF.
OPTIONS::input
Input sources for hpo. Select from the following options:
--config, -c <file>
Path to a configuration file.
Number of arguments: Min 1, Max 1
Needs: validation, hpotarget
Excludes: task
Examples:
- config.tadah
- ../config.tadah
- /path/to/config.tadah
--validation <string> [<string> ...]
Validation dataset file(s).
Number of arguments: Min 1, Max MAX_INT
Examples:
- valid.tadah
--hpotarget <file>
HPO target file.
Number of arguments: Min 1, Max 1
Examples:
- hpotargets.txt
--task, -t <file>
A file containing task(s) to be executed.
Number of arguments: Min 1, Max 1
Excludes: ALL
Description:
The task file is a convenient way to specify multiple tasks without having to
provide all the command-line arguments for each task. The task file should be
in the same format as the configuration file, but it can also include additional
information such as the task name and any specific parameters for that task.
A task in a task file begins with the keyword 'TASK' followed by the task name.
The task name is simply a command to be executed or both command and subcommand.
The lines following the TASK keyword should contain parameters required for
the task specified above. For example, CLI --verbose 2 is 'VERBOSE 2' in the
task file.
# Example TASK file containing two tasks:
# Global options
NUMERIC 14 # output precision
VERBOSE 2 # verbosity level
TASK predict
DBFILE db1.tadah db2.tadah db3.tadah
DBFILE db4.tadah db5.tadah db6.tadah
FORCE true
ANALYTICS true
TASK data print
STRUCTURE crystal1.cif crystal2.cif
Examples:
- path/to/tasks.tadah
EXAMPLES:
- tadah hpo -c config.tadah --hpotarget hpotargets.txt --validation valid.tadah
predict
DESCRIPTION:
Predict properties using a trained model.
LONG DESCRIPTION:
Predict using an already trained model. Energy per atom is always calculated,
while forces and stresses are optional. By default, energies are written to
energy.pred, and if forces or stresses are calculated, they are written to
forces.pred and stress.pred, respectively. You can use a task file with a DBFILE
key to list prediction datasets or STRUCTURE to list files or online structures
(see tadah explain predict.structure for supported types). Alternatively, you
can provide Tadah! datasets or individual structure files or online sources via
the command line.
OPTIONS:
--analytics, -A
Perform analytics.
Excludes: structure
Default: false
--outfile, -o <energy_file> [<force_file>] [<stress_file>]
Output file name(s) for predicted values. The first file is for energies, followed by forces/stresses if requested. Specify filename for every requested output.
Number of arguments: Min 1, Max 3
Default: energy.pred, forces.pred, stress.pred
Description:
The output file to be written. Multiple files can be specified if the command
produces more than one output.
Examples:
- output.tadah
--potential, -p <file>
Trained model file.
Number of arguments: Min 1, Max 1
Examples:
- pot.tadah
--force, -F
Include forces.
Default: false
--stress, -S
Include stresses.
Default: false
--error
Generate error estimates.
Default: false
--numeric <unsigned integer>
Numeric output precision.
Number of arguments: Min 1, Max 1
Default: 12
Description:
Sets the number of decimal places for output.
Examples:
- 12
--verbose, -v <unsigned integer>
Verbosity level. 0-2: ERROR, WARNING, INFO.
Number of arguments: Min 1, Max 1
Default: 1
Description:
Verbosity level. 0: ERROR, 1: WARNING, 2: INFO. The verbosity level controls
the amount of information printed during execution. Higher levels provide
more detailed output.
Examples:
- 2
--lscale <double>
Uniform length rescale factor applied to atomic positions, cell, and reference forces at load time.
Number of arguments: Min 1, Max 1
Default: 1.0
Description:
Multiplies atomic positions and cell vectors by this factor at the moment a
dataset is loaded for training, prediction, or HPO. Reference forces are
divided by the factor (chain rule on E(r)); stresses (stored as virial in
energy units) are invariant under uniform length rescaling. The chosen factor
is persisted into pot.tadah so future tadah predict and tadah hpo runs
apply the same transformation. Use --no-lscale at predict time to override.
LSCALE is a training-side concept: the LAMMPS pair_style does NOT re-apply
LSCALE. The user is expected to provide LAMMPS positions at the scale that
matches the trained model (e.g. experimental lattice).
Examples:
- 1.0030
--eshift <double> [<double> ...]
Per-atom reference energy to subtract from each configuration.
Number of arguments: Min 1, Max MAX_INT
Description:
Per-element reference energies. If there are multiple species, the number of
values must match the number of species (sorted by Z). At load time the total
energy of each configuration is reduced by sum_Z N_Z * ESHIFT[Z], so an
isolated-atom config with energy E_atom and ESHIFT[Z]=E_atom yields a
post-shift energy of zero. Used by tadah train, tadah predict, tadah hpo,
and tadah data balance. Persisted into pot.tadah for prediction round-trip.
Examples:
- 0.5
- 0.5 -0.1
--efilter <E_min_per_atom> <E_max_per_atom>
Drop configurations whose per-atom energy is outside [E_min, E_max] (eV).
Number of arguments: Min 2, Max 2
Description:
Outlier filter applied at load time before any energy-shift derivation or
training-weight assignment, so outliers do not poison ESHIFT_ATOM /
ESHIFT_DBATOM / EWEIGHT_TEMP. The threshold is compared against E/N_atoms
(per-atom energy). Both bounds must be supplied. To disable, omit the key.
Examples:
- -12.0 -2.0
--ffilter <double>
Drop configurations where any atomic force magnitude exceeds this value (eV/Å).
Number of arguments: Min 1, Max 1
Description:
Outlier filter applied at load time. A configuration is dropped if any single
atom has ‖F‖ > FFILTER. Useful for catching unconverged SCF or otherwise
broken DFT runs.
Examples:
- 20.0
--zero-com-force
Subtract per-config mean force so each configuration has zero net force.
Default: false
Description:
Per configuration, subtracts the mean force from each atom so that the sum of
forces over the configuration is exactly zero. Standard DFT post-processing
trick to remove residual translational forces from incomplete relaxation/SCF.
--no-lscale
(predict) Ignore any LSCALE recorded in the loaded potential file.
Default: false
Description:
At predict time, override the LSCALE value stored in pot.tadah. Use when
the dataset you are predicting on is already at the trained-model scale.
--no-eshift
(predict) Ignore any ESHIFT recorded in the loaded potential file.
Default: false
Description:
At predict time, override the ESHIFT values stored in pot.tadah. Use when
the dataset you are predicting on is already at the shifted baseline (or you
just want raw model output without any reference energy subtraction).
OPTIONS::input
Input sources for prediction. Select from the following options:
--dbfile, -d <string> [<string> ...]
Path(s) to Tadah! database file(s).
Number of arguments: Min 1, Max MAX_INT
Needs: potential
Description:
Absolute or relative path to the Tadah! database file(s). The relative path
is interpreted relative to the current working directory. Multiple dataset
paths can be provided either as space-separated tokens or by repeating
this key.
Examples:
- dbfile /path/to/dbfile
- dbfile /path/to/dbfile1 /path/to/dbfile2
--structure, -s <string> [<string> ...]
Unified structural input(s).
Number of arguments: Min 1, Max MAX_INT
Needs: potential
Description:
Supported file formats: .cif (Crystallographic Information File), VASP
(POSCAR/CONTCAR), and CASTEP (.cell). The online option fetches structures
from databases (MP, COD, NOMAD). Multiple structures can be space-separated
or repeated. A mix of files and online sources is allowed.
Examples:
- crystal.cif
- crystal1.cif crystal2.cell
- mp-42 crystal.cif
--task, -t <file>
A file containing task(s) to be executed.
Number of arguments: Min 1, Max 1
Excludes: ALL
Description:
The task file is a convenient way to specify multiple tasks without having to
provide all the command-line arguments for each task. The task file should be
in the same format as the configuration file, but it can also include additional
information such as the task name and any specific parameters for that task.
A task in a task file begins with the keyword 'TASK' followed by the task name.
The task name is simply a command to be executed or both command and subcommand.
The lines following the TASK keyword should contain parameters required for
the task specified above. For example, CLI --verbose 2 is 'VERBOSE 2' in the
task file.
# Example TASK file containing two tasks:
# Global options
NUMERIC 14 # output precision
VERBOSE 2 # verbosity level
TASK predict
DBFILE db1.tadah db2.tadah db3.tadah
DBFILE db4.tadah db5.tadah db6.tadah
FORCE true
ANALYTICS true
TASK data print
STRUCTURE crystal1.cif crystal2.cif
Examples:
- path/to/tasks.tadah
EXAMPLES:
- tadah predict -p pot.tadah -s crystal1.cif crystal2.cif --force
- tadah predict -p pot.tadah -d db1.tadah --numeric 12
- tadah predict -p pot.tadah -d db.tadah --stress --outfile predicted_energy.dat predicted_stresses.dat
properties
DESCRIPTION:
Evaluate physical properties for MLIP target evaluation.
LONG DESCRIPTION:
Evaluate physical properties for MLIP target evaluation (e.g., pairwise, ecurve, eos, defect, surface, mechanics).
OPTIONS:
--verbose, -v <unsigned integer>
Verbosity level. 0-2: ERROR, WARNING, INFO.
Number of arguments: Min 1, Max 1
Default: 1
Description:
Verbosity level. 0: ERROR, 1: WARNING, 2: INFO. The verbosity level controls
the amount of information printed during execution. Higher levels provide
more detailed output.
Examples:
- 2
--task, -t <file>
A file containing task(s) to be executed.
Number of arguments: Min 1, Max 1
Excludes: ALL
Description:
The task file is a convenient way to specify multiple tasks without having to
provide all the command-line arguments for each task. The task file should be
in the same format as the configuration file, but it can also include additional
information such as the task name and any specific parameters for that task.
A task in a task file begins with the keyword 'TASK' followed by the task name.
The task name is simply a command to be executed or both command and subcommand.
The lines following the TASK keyword should contain parameters required for
the task specified above. For example, CLI --verbose 2 is 'VERBOSE 2' in the
task file.
# Example TASK file containing two tasks:
# Global options
NUMERIC 14 # output precision
VERBOSE 2 # verbosity level
TASK predict
DBFILE db1.tadah db2.tadah db3.tadah
DBFILE db4.tadah db5.tadah db6.tadah
FORCE true
ANALYTICS true
TASK data print
STRUCTURE crystal1.cif crystal2.cif
Examples:
- path/to/tasks.tadah
EXAMPLES:
- tadah properties pairwise -p pot.tadah -o out.txt -r 0 10 100 -a "Kr Kr"
properties pairwise
DESCRIPTION:
Compute E vs. r for a given potential.
OPTIONS:
--eshift <double>
Shift the energy curve by this value. If zero is provided the curve will be shifted by the furthest right value of the curve. Provide single double for --eshift if potential is either two- or many-body. If potential is both two- and many-body, provide three doubles for --eshift. The first double if for total energy second double is for two-body, the third for many-body.
Number of arguments: Min 1, Max 3
Description:
Per-element reference energies. If there are multiple species, the number of
values must match the number of species (sorted by Z). At load time the total
energy of each configuration is reduced by sum_Z N_Z * ESHIFT[Z], so an
isolated-atom config with energy E_atom and ESHIFT[Z]=E_atom yields a
post-shift energy of zero. Used by tadah train, tadah predict, tadah hpo,
and tadah data balance. Persisted into pot.tadah for prediction round-trip.
Examples:
- 2.0
- -1.0
--outfile, -o <string> [<string> ...]
Output file.
Number of arguments: Min 1, Max MAX_INT
Description:
The output file to be written. Multiple files can be specified if the command
produces more than one output.
Examples:
- output.tadah
--range, -r <START> <STOP> <NPOINTS>
Plotting range [start stop npoints].
Number of arguments: Min 3, Max 3
Examples:
- 0.1 9.5 100
--atompair, -a <element1> <element2>
Pair of chemical elements.
Number of arguments: Min 1, Max 2
Examples:
- "Kr Kr"
--force, -F
Include forces.
Default: false
--numeric <unsigned integer>
Numeric output precision.
Number of arguments: Min 1, Max 1
Default: 12
Description:
Sets the number of decimal places for output.
Examples:
- 12
--error
Generate error estimates.
Default: false
--verbose, -v <unsigned integer>
Verbosity level. 0-2: ERROR, WARNING, INFO.
Number of arguments: Min 1, Max 1
Default: 1
Description:
Verbosity level. 0: ERROR, 1: WARNING, 2: INFO. The verbosity level controls
the amount of information printed during execution. Higher levels provide
more detailed output.
Examples:
- 2
--bondenergy
Calculate bond energy instead of per atom value.
Default: false
OPTIONS::input
Select from the following options:
--potential, -p <file>
Trained model file.
Number of arguments: Min 1, Max 1
Needs: outfile, range, atompair
Excludes: task
Examples:
- pot.tadah
--task, -t <file>
A file containing task(s) to be executed.
Number of arguments: Min 1, Max 1
Excludes: ALL
Description:
The task file is a convenient way to specify multiple tasks without having to
provide all the command-line arguments for each task. The task file should be
in the same format as the configuration file, but it can also include additional
information such as the task name and any specific parameters for that task.
A task in a task file begins with the keyword 'TASK' followed by the task name.
The task name is simply a command to be executed or both command and subcommand.
The lines following the TASK keyword should contain parameters required for
the task specified above. For example, CLI --verbose 2 is 'VERBOSE 2' in the
task file.
# Example TASK file containing two tasks:
# Global options
NUMERIC 14 # output precision
VERBOSE 2 # verbosity level
TASK predict
DBFILE db1.tadah db2.tadah db3.tadah
DBFILE db4.tadah db5.tadah db6.tadah
FORCE true
ANALYTICS true
TASK data print
STRUCTURE crystal1.cif crystal2.cif
Examples:
- path/to/tasks.tadah
EXAMPLES:
- tadah properties pairwise -p pot.tadah -o out.txt -r 0 10 100 -a "Kr Kr"
train
DESCRIPTION:
Train a model.
LONG DESCRIPTION:
Train a model using either a configuration file or a task file. By default,
it trains on energies; however, forces and stresses can also be included.
This command requires a configuration file and yields a trained interatomic
potential which can be used with Tadah! or for molecular
dynamics simulations in LAMMPS via pair_style tadah.
OPTIONS:
--outfile, -o <file>
Output file name for the trained model.
Number of arguments: Min 1, Max 1
Default: pot.tadah
Description:
Output file name for the trained model.
Examples:
- output.tadah
--verbose, -v <unsigned integer>
Verbosity level. 0-2: ERROR, WARNING, INFO.
Number of arguments: Min 1, Max 1
Default: 1
Description:
Verbosity level. 0: ERROR, 1: WARNING, 2: INFO. The verbosity level controls
the amount of information printed during execution. Higher levels provide
more detailed output.
Examples:
- 2
--force, -F
Include forces.
Default: false
--stress, -S
Include stresses.
Default: false
--uncertainty
Output uncertainty estimates.
Default: false
--lscale <double>
Uniform length rescale factor applied to atomic positions, cell, and reference forces at load time.
Number of arguments: Min 1, Max 1
Default: 1.0
Description:
Multiplies atomic positions and cell vectors by this factor at the moment a
dataset is loaded for training, prediction, or HPO. Reference forces are
divided by the factor (chain rule on E(r)); stresses (stored as virial in
energy units) are invariant under uniform length rescaling. The chosen factor
is persisted into pot.tadah so future tadah predict and tadah hpo runs
apply the same transformation. Use --no-lscale at predict time to override.
LSCALE is a training-side concept: the LAMMPS pair_style does NOT re-apply
LSCALE. The user is expected to provide LAMMPS positions at the scale that
matches the trained model (e.g. experimental lattice).
Examples:
- 1.0030
--eshift <double> [<double> ...]
Per-atom reference energy to subtract from each configuration.
Number of arguments: Min 1, Max MAX_INT
Description:
Per-element reference energies. If there are multiple species, the number of
values must match the number of species (sorted by Z). At load time the total
energy of each configuration is reduced by sum_Z N_Z * ESHIFT[Z], so an
isolated-atom config with energy E_atom and ESHIFT[Z]=E_atom yields a
post-shift energy of zero. Used by tadah train, tadah predict, tadah hpo,
and tadah data balance. Persisted into pot.tadah for prediction round-trip.
Examples:
- 0.5
- 0.5 -0.1
--eshift-atom
Derive ESHIFT from isolated-atom configurations in the dataset (mean per Z).
Default: false
Description:
Scans the loaded dataset for single-atom configurations (natoms == 1), groups
them by atomic number, and sets ESHIFT[Z] to the mean per-Z energy. If a
species has no isolated-atom config in the dataset, ESHIFT[Z] = 0 for that
species and a WARNING is logged. If multiple isolated-atom configs of the same
Z disagree by more than 1e-3 eV, an INFO line records the spread.
Mutually exclusive with explicit ESHIFT and ESHIFT_DBATOM.
--eshift-dbatom
Derive ESHIFT by least-squares atomic-energy fit over the database.
Default: false
Description:
Fits per-element reference energies by least squares: minimise
||y - M beta||^2 where y[i] is the total energy of configuration i and
M[i, k] is the count of species k in configuration i. The fitted beta_k
becomes ESHIFT[Z(k)]. More robust than ESHIFT_ATOM when the dataset has no
isolated-atom configs but does have compositional diversity.
Mutually exclusive with explicit ESHIFT and ESHIFT_ATOM.
--efilter <E_min_per_atom> <E_max_per_atom>
Drop configurations whose per-atom energy is outside [E_min, E_max] (eV).
Number of arguments: Min 2, Max 2
Description:
Outlier filter applied at load time before any energy-shift derivation or
training-weight assignment, so outliers do not poison ESHIFT_ATOM /
ESHIFT_DBATOM / EWEIGHT_TEMP. The threshold is compared against E/N_atoms
(per-atom energy). Both bounds must be supplied. To disable, omit the key.
Examples:
- -12.0 -2.0
--ffilter <double>
Drop configurations where any atomic force magnitude exceeds this value (eV/Å).
Number of arguments: Min 1, Max 1
Description:
Outlier filter applied at load time. A configuration is dropped if any single
atom has ‖F‖ > FFILTER. Useful for catching unconverged SCF or otherwise
broken DFT runs.
Examples:
- 20.0
--wdbfile <double> [<double> ...]
Per-dataset weight multipliers, one per DBFILE entry.
Number of arguments: Min 1, Max MAX_INT
Description:
Multiplies eweight, fweight, and sweight of every configuration in the
corresponding DBFILE by the given factor. Use to bias training toward or away
from particular datasets. Composes multiplicatively with WDBFILE_AUTO.
Examples:
- 1.0 0.5 0.1
--wdbfile-auto <double>
Auto size-balance datasets: per-config weight multiplied by 1/N_i^alpha.
Number of arguments: Min 1, Max 1
Default: 0.0
Description:
Rebalances per-dataset contributions to the training loss by multiplying each
configuration's weight by N_i^(-alpha), where N_i is the number of (post-
filter) configurations in dataset i. alpha=0 disables (default). alpha=0.5
is the recommended starting point (sqrt-inverse, soft balance). alpha=1
fully equalises aggregate dataset contribution. Composes multiplicatively
with user-given WDBFILE.
Examples:
- 0.5
- 1.0
--eweight-temp <double>
Boltzmann reweighting temperature in Kelvin (multiplies eweight).
Number of arguments: Min 1, Max 1
Description:
After ESHIFT is applied, multiplies each configuration's eweight by
exp(-(E/N - E_min)/(kB * T)) where E_min is the minimum per-atom energy in
the dataset and kB = 8.617333262e-5 eV/K. Emphasises low-energy
configurations. Composes multiplicatively with the per-structure eweight
already in the dataset file. Omit the key to disable.
Examples:
- 300
- 1000
--zero-com-force
Subtract per-config mean force so each configuration has zero net force.
Default: false
Description:
Per configuration, subtracts the mean force from each atom so that the sum of
forces over the configuration is exactly zero. Standard DFT post-processing
trick to remove residual translational forces from incomplete relaxation/SCF.
OPTIONS::input
Provide a configuration file for a single task or a complete tasks file.
--config, -c <file>
Path to a configuration file.
Number of arguments: Min 1, Max 1
Examples:
- config.tadah
- ../config.tadah
- /path/to/config.tadah
--task, -t <file>
A file containing task(s) to be executed.
Number of arguments: Min 1, Max 1
Excludes: ALL
Description:
The task file is a convenient way to specify multiple tasks without having to
provide all the command-line arguments for each task. The task file should be
in the same format as the configuration file, but it can also include additional
information such as the task name and any specific parameters for that task.
A task in a task file begins with the keyword 'TASK' followed by the task name.
The task name is simply a command to be executed or both command and subcommand.
The lines following the TASK keyword should contain parameters required for
the task specified above. For example, CLI --verbose 2 is 'VERBOSE 2' in the
task file.
# Example TASK file containing two tasks:
# Global options
NUMERIC 14 # output precision
VERBOSE 2 # verbosity level
TASK predict
DBFILE db1.tadah db2.tadah db3.tadah
DBFILE db4.tadah db5.tadah db6.tadah
FORCE true
ANALYTICS true
TASK data print
STRUCTURE crystal1.cif crystal2.cif
Examples:
- path/to/tasks.tadah
EXAMPLES:
- tadah train -c config.tadah
- tadah train -c config.tadah --force --stress
- tadah train -c config.tadah --verbose 2 --outfile potential.tadah
- tadah train --task tasks.tadah