Usage¶
The usage of MDTools is really simple. Just select the script you want to execute and run it. All (documented) scripts are listed in the Scripts section.
With virtual environment¶
If you have installed MDTools inside a virtual Python environment, you
can run the Python scripts shipped along with this package in the
scripts/ directory like this:
path/to/virtual/environment/bin/python3 path/to/script.py
or like this:
source path/to/virtual/environment/bin/activate
python3 path/to/script.py
If you have made the scripts executable with
chmod u+x path/to/script.py
you can also run the scripts in the following way:
source path/to/virtual/environment/bin/activate
path/to/script.py
Without virtual environment¶
If you have installed MDTools without creating a virtual Python environment (not recommended), you can run the scripts simply by:
python3 path/to/script.py
or
path/to/script.py
if you have made the scripts executable (see above).
Unbuffered output¶
All scripts usually stream some run time information to standard output.
In environments that buffer the output stream, this run time information
might show up only after a long delay (to be more precise: after the
buffer size is reached). To force unbuffered output, call Python with
the -u (unbuffered) option:
python3 -u path/to/script.py
The scripts directory¶
You should not move the scripts to other directories, since some scripts
import functions from other scripts with relative imports. However,
scripts will only import from other scripts in the same directory or in
subdirectories. Thus, it is save to move the entire scripts/
directory to another location. Note however, that if you upgrade
MDTools, your moved scripts/ directory will contain the old
(not upgraded) scripts. The upgraded scripts are again at their default
location in path/to/mdtools/scripts/.