runMultiwfn.bash

A wrapper for Multiwfn (Linux) written in bash. Tested with version 3.4.1, and also with 3.5, and currently 3.6.

It does probably work without any modification for any newer version; as long as the definitions of the environment variables did/do not change. Since version 0.5.0 the legacy mode has been removed. If really necessary, use an older version of this script with a more complicated installation procedure. In older versions like Multiwfn 3.3.8, an additional library had to be made available. (This was becomming too hard to maintain.)
Detailed instructions how to unpack and install Multiwfn in oder to use this script effectively can be found in a separate file INSTALL.txt

This 'software' comes with absolutely no warrenty. None. Nada. You can (and should) modify the script for improvements or to adapt it to your needs. If you do, I would be grateful for a little note.
If you find any bugs, I appreciate a note, too.

Enjoy working with this piece of code.

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How to use

Requires Bash-4.2.1 (probably, that is what I tested) and for the interactive sessions it uses script from the util-linux-ng package to also log the keystrokes.

After appropriate modifications of the paths of Multiwfn, it can simply be called with

path/to/runMultiwfn.sh [otions] [IPUT_FILE]

If started without any argument, it is fully interactive and uses the defaults.

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Variables and Options

The following section contains a more detailed overview of the options that can be supplied to the script.

The script will (or might) attempt to read variables necessary for the execution of MultiWFN from the environment settings. For one reason or another, you might have already installed this program, or set the variables differently. Then it will only provide the possibility to easier log the output of the program. If they are unset, they will be replaced by default values or they can be specified via option switches, or they can be controlled by the rc file.

The following option switches are available:

• -m <ARG> Define memory to be used per thread in byte. This basically means setting the environment variable KMP_STACKSIZE. The procedure outlined in the Multiwfn manual is not recommended. See INSTALL.txt The default value if nothing is specified is the recommended value of 64000000 byte.

• -p <ARG> Define number of threads to be used. If not set via this switch, a default of 4 threads is assumed, or whatever is set through the environment or rc.

• -w <ARG> Define the maximum walltime for remote execution in format [[HH:]MM:]SS. The default is 24:00:00, which is probably too long for most purposes.

• -l <ARG> Legacy mode (deprecated): Request different version. This option has no effect any more, since all code relating to it has been removed. If you really need it, you have to work with an older version of this script, too. Sorry.

• -g Run without GUI. MultiWFN provides a precompiled version without the graphical user interface. This might be very convenient if it is operated in an automated fashion.

• -q Supress creating a logfile. By default a logfile will be created in the location of execution with the base name of the specified inputscript extended by the base name of this script and the ending 'out'. If such a file exists, then a backup copy of the old file will be created.

• -o <ARG> Specify outputfile. If you desire you can specify any location, where the logfile should be saved. If you do so, then you should know that any existing file will be overwritten.

• -i <ARG> Specify ithe file on which MultiWFN should operate. These are the files that are supported by MultiWFN as described in section 2.5 of the program manual. The script will check if the inputfile exists and is readable. It will abort if neither. This switch can be omitted if you supply the file as the last argument, thus runMultiwfn [opts] <file> is the same as runMultiwfn [opts] -i <file>. If specified more than once, the program will abort.

• -c <ARG> Specify a file, that contains a sequence of numbers, that can be interpreted by MultiWFN. The basic idea is to use the program non-interactively. As far as I know the supplied file shall only contain numbers, and it might contain comments. There are examples available. The script will check if the commandfile exists and is readable. It will abort if neither.

• -f Force to use supplied values (or defaults). This will overwrite any environment variable. Use with great care. Really, use with great care. If variables have already been set, then there is a reason. This could have various reasons. Overwriting them might cause failure.
  I am not sure anymore if this works as intended in version 0.5.0 of this script.

• -k Keep temporarily created settings.ini.

• -Q <ARG> Which type of job script should be produced. Arguments currently implemented: pbs-gen, bsub-rwth. Mandatory for remote execution, can be set in rc.

• -P <ARG> Account to project. Automatically selects '-Q bsub-rwth' and remote execution.

• -s Suppress logging messages of the script. (May be specified multiple times.)

• -h Prints a short version of the options.

• -H Displays the manual (if installed, see INSTALL.txt). This requires a pdfviewer installed, which can be set in the rc. The script will test a few commands before giving up (see the example runMultiwfn.rc for details).

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Examples

The examples folder contains a few files generated with Gaussian 09, that demonstrate some of the functionality of the script.
Please note that these examples have not been updated to any changes in newer (> 3.4.1) versions of Multiwfn and might not work anymore due to interface changes. Please check these files carefully before using them. It also contains a slightly modified version of settings.ini, which was applicable to version 3.5 of Multiwfn. There have been significant changes in version 3.6, it would be best to obtain this settings file from the original distribution. A copy of settings.ini found in the base directory of the script will serve as a template for all runs with this script. . See INSTALL.txt for further information.

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License (GNU General Public License v3.0)

runMultiwn.sh - a wrapper script for Multiwfn
Copyright (C) 2019 Martin C Schwarzer

This program is free software: you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation, either version 3 of the License, or (at your option) any later version.

This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details.

See LICENSE to see the full text.

You should have received a copy of the GNU General Public License along with this program. If not, see https://www.gnu.org/licenses/.

Who wrote this?

Martin - that is me \(^-^)/ Bug reports, suggestions, complaints can be directed via the github issue system (polyluxus): https://github.com/polyluxus/runMultiwfn.bash/issues

(Martin; 0.6.0; 2019-09-10)