HPC/Module naming scheme 2016

Configuration files used

You have files: .bashrc and …		Remark	CentOS-5 uses:		CentOS-6 uses:
			module names	files	module names	files
–	–	Starting situation.	old	.bashrc only	new	.bashrc only
–	.modules-1	Switch over, recommended.	new	.modules-1 and .bashrc		.modules-1 and .bashrc
.modules-0	–	Avoid! – file ignored on EL6.	old	.modules-0 and .bashrc		.bashrc only
.modules-0	.modules-1	For advanced users.	old	.modules-0 and .bashrc		.modules-1 and .bashrc

New-style module names

You may need to adapt module names you use in your files to new, more hierarchical, names.

General name change rules

• To use the latest or automatically selected version of a package, remove version numbers from old-style module names of the formpackagename/version, leaving only packagename. This is the recommended approach, as you will automatically benefit from future updates and maintenance builds.
• To insist on a specific version for a package in new style names:
  • Inspect the available flavors and versions (some older modules were not migrated):

    module avail packagename.

  • Choose the new-style name up to the desired specificity. You may leave out trailing name or directory parts.

    For instance, instead of vasp5/5.3/openmpi-1.4/intel/5.3.3p3-mkl-3 you may write vasp5/5.3/openmpi-1.4 or vasp5/5.3, letting the system choose the versions for MPI and compiler that are chosen as defaults at a given time.

Renamed modules

OLD		NEW
-------------------------------------
asap3		asap/3

ase2		ase/2
ase3		ase/3

g09		gaussian/09
GaussView	gaussview

vasp		vasp/4
vasp5		vasp/5

Note: Licensees of Vasp-4 only must specify vasp/4. The default module for "vasp" is under vasp/5.

Configure in .bashrc

To switch over to new-style module names on both CentOS releases you could continue making all your module choices in ~/.bashrc.

vi .bashrc
# or:
nano .bashrc

Apply the changes shown in the #Rules section.

• Tell CentOS-5 nodes to offer the new-style module catalog instead of the old one. To do so, simply create an empty customization file:

touch ~/.modules-el6

Configure in dedicated files

It is perhaps cleaner to perform the module selection in files dedicated for each CentOS release, so that you can better address possible incompatibilities. To migrate your existing configuration:

• Move your previous module selections into a conspicuously named but otherwise unused file, e.g., .modules-el5.inactive.

cd      # Go to home directory
grep -A 1  module .bashrc > .modules-el5.inactive

• Duplicate the file.

cp .modules-el5.inactive .modules-el6

• Adapt contents to new module names, just as shown for .bashrc in the previous section. Clean up errant lines that the grep above might have included.

vi .modules-el6
# or:
nano .modules-el6

Apply the changes shown in the #Rules section.

• Edit ~/.bashrc and remove all lines with module commands.

vi .bashrc

• Test.

bash -l     # open a sub-shell (option is lowercase L)
module list
exit        # leave the sub-shell

Make module selection different by OS release

If you encounter difficulties with making your module selection work simultaneously for CentOS-5 and CentOS-6, use separate configurations instead.

• Re-activate the older module selection.

cd      # Go to home directory
mv .modules-el5.inactive .modules-el5
vi .modules-el5    # clean up errant lines

• Test – same as in previous section.