MOLCAS manual:

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9.2 Applying patches

All program systems do contain bugs and MOLCAS is certainly no exception. We prepare patches for all problems as soon as we identify and fix the problem. You can get these patches from our web server in an easy and automatic way.

For important updates we provide Service Packs. A service pack is a shell script, which makes a backup of your current MOLCAS installation, and installs updates.

it is also possible to download and install individual patches by issuing the command molcas getpatch. The patchlevel of your installation is identified, all newer patches are downloaded and applied. Note that this feature requires Perl 5.008 or higher.

If your computer is not connected directly to Internet (or getpatch failed), you still can update your version of MOLCAS in a rather easy way. Command molcas getpatch -file produces a file getpatch.html which contains all information about patch level in your MOLCAS installation. This file could be transfered to another computer. Open the file with your favourite Web-browser, and follow instructions to download file update.tar. Then place update.tar to MOLCAS root directory, untar it, and execute the command ./apply.

It is also possible to check availability of new patches without installing them, by using a flag -query: e.g. command molcas getpatch -u -q reports patches, which are missing for current installation in respect to 'unsafe' level of patches.

After applying the patches you need to rebuild the package by issuing the command make in the MOLCAS root directory.

When you have applied a patch you will see a new directory appear, patch/8.1.x/. To revert a patch you can issue a command molcas revert patch XXX, where XXX is a number of the patch. Once again it is necessary to redo make.

9.2.1 Local modifications

MOLCAS is shipped with source code so you can make modifications yourself. You are, of course, responsible for the correctness of any such modification.

If you do make changes/additions to the source code that you feel is of interest to other users, we encourage you to make these available. Perhaps the best mechanism is to use the bulletin board on out homepage:

Check Molcas Programming Guide for a detailed description of development and distribution of modified code in MOLCAS .

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Next: V. Advanced Examples and Up: 9. Maintaining the package Previous: 9.1 Tailoring