Initial commit to bgqscripts repo
Added makefiles for vasp4 compilation on BG/Q
Initial working version of VASP socket driver
Rename run_socktest.py
Copying in of QUIP input files
Use bgqtools module
Move scripts and modules into distinct subdirs
Ignore backups and build dir
Minimal setup.py to install modules and scripts
Minimal instructions
Now N_QM atoms == N_QM subblocks; added flags for INCAR creation; removed dubious env
Blocks boot optimal size: between 128 and 512
typo
Update run_quip_sock.py for changes to atomsserver
Add a global input_q and make get_results() return list of Atoms
Merge branch 'master' of /home/kermode/bgqscripts
Update for change to AtomsServer.get_results()
Initial version of CASTEP ensemble jobscript
Run jobs in batches from a long queue. Copy in .param file from rundir
Add support for automatic restart of clients when necessary

- For QUIP, this is when number of atoms changes.
- For VASP it's when either number of atoms or list of atomic
  numbers changes.
- Also added preprocess() and postprocess() routines to
  ClientHandler, which can be overrriden e.g. to sort/unsort
  atoms by atomic number as need for VASP.
- Reduced usage of os.chdir() as it's not thread-safe: there
  can only be one current working directory per process, not
  per thread. Absolute paths are used where possible, and a
  global lock (_chdir_lock) is acquired when chdir() can't
  be avoided.