TODO
====
Port to new Autoconf.
Get Configure to select options better, eg mpicc where underlying
compiler is Portland.
Get rid of system header -subst files?

Eliminate extra args for kernel.
Take DEBUG_THERMOSTAT out of accel.c

Need to document the -c option if msd and  delete the last sentence
in the explanation of mdvaf.

Add molecule selection capabilities to "msd" and "mdvaf".

Fix error handling in mdshak, mdavpos in case the call to "dumpext" failed.

Update DCD writer to a machine-independent format?

Incorporate Craig's configuration generator.

In fact rework all utilities to rationalise options and better document use.

Update manual to document leapfrog algorithms and molecular-cutoff option. 

  "On another note, the user manual states that when you decompress the 
   moldy.zip file you'll have two directories called "cygwin" and "mingw"


NOTYET
======

Update restart with "xdr-sizeof" -- implement a replacement.
  -- postponed since it's not too widespread.  SGI amd DU don't have it.

Fix T3E version - don't use MPI_ABORT as it dumps core
  -- Apparently there is no global exit call for MPI.
     postpone until I can think of a better way.

DONE
====
Zap value of save-file when written to avoid overwriting?  Or test for
restart-file and save-file being identical and handle?

RRP's suggestion for the dump header is to include the masses and charges.

Fix reader to handle DOS linebreaks.

Use vertical slots in total energy of output to print int'l energy and
conserved Hamiltonian separately.

Allow ttmass and W to be changed during run somehow.

Unpack into own directory.

Include plotrdf in installed programs.

Incorporate RRP's perl moldyext using IntScan and include perl module in distro.

Ensure that "will be scaled" message in banner page printed only if
   istep <= scale-end.

Update UNKPOT message in messages.h.
QNORM2 & UNKPOT should be changed.
WDPTR missing a space and incorrect (%ul)

Fix alloc.c to work for systems where sizeof(float) < sizeof(int),
namely T3E. Use "configure"?

Add #procs messages to timing output.

Fix "scaling" message in banner page not to print if scaling not to be
performed.

Fix "rescale" to fix Deng/Ca sim problem.

Dump legacy restart file reading.

NPL version should test for 2.16 restart file and refuse to read....

