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6 Jan 2021: Adding a model to GMIN. From CUC3. This is rough outline of the subrounties that need to be changed to add a new model to GMIN.

6 Jan 2021: Adding a model for PATHSAMPLE. From CUC3. Under Construction. This is rough outline of the subrounties that need to be changed to add a new model to GMIN. ... connectodata.f -- print out new output structures start.<n>, finish.<n>,. --mp466 00:24, 8 July

6 Jan 2021: If you do module avail after loading the use.own module, you'll see there's a new section: /home/${USER}/privatemodules.

6 Jan 2021: New code: make_T_AO_mono 1 6.58 Old code: make_T_AO_mono 1 65.06. This speed-up occurs for all systems I've looked at.

6 Jan 2021: NECI-testcode. From CUC3. This is a new page to post info on how to migrate the test code between machines, as was done between discovery and scepter recently. ... Note that new benchmarks need to be produced if the number of cores changes as certain

6 Jan 2021: The ACML on tardis was already fixed (this is where I found the note) and I've done the new FFTW module on tardis (won't go live until I unleash

6 Jan 2021: Mek-quake Queueing system. From CUC3. Please write your thoughts about the mek-quake queueing system here. And please sign your posts! --Catherine 16:26, 21 June 2006 (BST). My thoughts are that what works best on most of the other clusters to keep

6 Jan 2021: Note that Google Reader has a delay in updating the feeds, so you won't see new logs up to an hour after they are created and are visible with Firefox.

6 Jan 2021: This is especially helpful when trying to reorder code for a cleaner flow, trying to remove issues leading to circular dependencies, or for becoming familiar with the structure of a new

6 Jan 2021: Sets of defaults that can be called via a date. New memory book-keeping scheme in place. ... Currently the old routines just call the new ones with some of the options set to a default value.

6 Jan 2021: Talks should last around 40 minutes to allow for discussion. Some of us are quite new or unfamiliar with certain areas, so perhaps a bit of background will help. ... Stephen Jenkins (surface science group). For any remarks, suggestions or new additions

6 Jan 2021: As before, the calculations involve the new propagator module with the ALDAXCHF model. ... Compile on Tati with the new version of ifort and the ATLAS library.

6 Jan 2021: new 4-index integral is.

6 Jan 2021: which adds /local/lib/python/site-packages to my PYTHONPATH (if the directory exists). This means I no longer have to worry about adding a new module to my PYTHONPATH.

6 Jan 2021: This will copy all code in SVN_code into a new directory called nosvn. ... It is quite low-profile: files are only copied if a new commit has been made and diffs are only generated for new commits.

6 Jan 2021: To create a new /.svndiffrc file, write $progname --create-rc >/.svndiffrc -c, --diffcmd x Use x as the diff command. ... item B<--create-rc> Send a configuration file example to stdout. To create a new F</.svndiffrc> file, write $progname --create-rc

6 Jan 2021: CamCASP/Programming/0. From CUC3. Status. Contents. Propagator. There have been major changes to the propagator modules. See Propagator for details. --alston 18:42, 5 May 2010 (BST). ENERGY-SCAN. What's working:. REDO_DF_ON_ROTATION =. TRUE. E1elst,

6 Jan 2021: transformation matrices with the factor <math>1/sqrt{(2l-1)!}</math> can be used as our new transformation to spherical GTOs is. ... Normalize the contraction blocks. Inclusion of normalization of spherical GTOs. Include the normalization coefficients of

6 Jan 2021: Then someone's going to have fftw2 loaded and forget about it, and suddenly find they can't load a new compiler. ... A few months later I tried a variant of this by installing the new 64-bit cluster tardis without 32-bit Portland modules.

6 Jan 2021: The new bits are the ENERGY-SCAN commands and those indicated by ''. The Skip MOs command is needed to get CamCASP to go on without reading in the molecular orbitals.

6 Jan 2021: What have we done? There is a new line in the last section:.

6 Jan 2021: Needs commands. SET NEW-PROP KERNEL-EPS 0.00001 END BEGIN POLARIZABILITY MOLECULE <name> NEW-PROP. ... Can now be used in energy routines. Just add NEW-PROP to the commands.