update LAMMPS-GUI howto docs

This commit is contained in:
Axel Kohlmeyer
2024-07-26 10:19:15 -04:00
parent 7bae7ea2f7
commit c0c69af709

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@ -235,20 +235,30 @@ run number that this chart window corresponds to. Same as for the
*Output* window, the chart window is replaced on each new run, but the
behavior can be changed in the preferences dialog.
.. versionadded:: 1.6
Support for YAML export added
From the ``File`` menu on the top left, it is possible to save an image
of the currently displayed plot or export the data in either plain text
columns (for use by plotting tools like `gnuplot
<http://www.gnuplot.info/>`_ or `grace
<https://plasma-gate.weizmann.ac.il/Grace/>`_), or as CSV data which can
be imported for further processing with Microsoft Excel or `pandas
<https://pandas.pydata.org/>`_
<https://plasma-gate.weizmann.ac.il/Grace/>`_), as CSV data which can be
imported for further processing with Microsoft Excel `LibreOffice Calc
<https://www.libreoffice.org/>`_ or with Python via `pandas
<https://pandas.pydata.org/>`_, or as YAML which can be imported into
Python with `PyYAML <https://pyyaml.org/>`_ or pandas.
Thermo output data from successive run commands in the input script is
combined into a single data set unless the format, number, or names of
output columns are changed with a :doc:`thermo_style <thermo_style>` or
a :doc:`thermo_modify <thermo_modify>` command, or the current time step
is reset with :doc:`reset_timestep <reset_timestep>`, or if a
:doc:`clear <clear>` command is issued.
:doc:`clear <clear>` command is issued. This is where the YAML export
from the *Charts* window differs from that of the *Output* window:
here you get the compounded data set starting with the last change of
output fields or timestep setting, while the export from the log will
contain *all* YAML output but *segmented* into individual runs.
Image Slide Show
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