mooonpy.thermospace.thermospace module

class mooonpy.thermospace.thermospace.Thermospace(filename=None, **kwargs)[source]

Bases: ColTable

Class to hold data found in LAMMPS logs. Data is organized into columns

join_restart(restart, step_col='Step', restart_step_ind=0, this_step_ind=None)[source]

Appends data from a restarted thermospace to the current one. Uses (step_col, restart_step_ind) as the start of the appended section, and finds the last matching (step_col, this_step_ind) and overwrites after that

step_col is the column used for indexing, defaults to ‘Step’ but ‘v_Time’ may also be used

restart_step_ind = 0 uses 0th index step, and so on this_step_ind = None uses last matching value

Extract a subset of data by section ID(s).

Parameters:

sect_string – Section selector. int for single section, list/array of ints for multiple, range for a range of IDs, None for all sections. str supports comma-separated values and colon ranges with stride (inclusive, 1-indexed, negative indexing): "1:3" "6:" "-3:" "::-1" "1:5:2" "1,3,-1"
priority – ‘first’ drops the first row of non-first sections, ‘last’ drops the last row of non-first sections, ‘off’ keeps all rows.

mooonpy.thermospace.thermospace.readlog_basic(file: [<class 'mooonpy.tools.file_utils.Path'>, <class 'str'>], silence_error_line: bool = False, out: ~mooonpy.thermospace.thermospace.Thermospace = None) → Thermospace[source]

Read a single log file into a Thermospace object. Only reads thermo table, no timing or variable information.

Parameters:

file ([Path,str]) – path to a log file
silence_error_line (bool) – silences error line and warnings if True (default False)

Returns:

Thermospace object

Return type:

Thermospace

Example:

>>> import mooonpy
>>> file = mooonpy.Path('somepath.log.lammps')
>>> MyLog = mooonpy.readlog_basic(file)
>>> MyLog.csv(file.new_ext('.csv'))