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  • Committer: Package Import Robot
  • Author(s): Michael Banck, Daniel Leidert, Andreas Tille, Michael Banck
  • Date: 2013-07-04 12:14:55 UTC
  • mfrom: (1.1.2)
  • Revision ID: package-import@ubuntu.com-20130704121455-5tvsx2qabor3nrui
Tags: 6.3-1
* New upstream release.
* Fixes anisotropic properties (Closes: #696361).
* New features include:
  + Multi-reference coupled cluster (MRCC) approaches
  + Hybrid DFT calculations with short-range HF 
  + New density-functionals including Minnesota (M08, M11) and HSE hybrid
    functionals
  + X-ray absorption spectroscopy (XAS) with TDDFT
  + Analytical gradients for the COSMO solvation model
  + Transition densities from TDDFT 
  + DFT+U and Electron-Transfer (ET) methods for plane wave calculations
  + Exploitation of space group symmetry in plane wave geometry optimizations
  + Local density of states (LDOS) collective variable added to Metadynamics
  + Various new XC functionals added for plane wave calculations, including
    hybrid and range-corrected ones
  + Electric field gradients with relativistic corrections 
  + Nudged Elastic Band optimization method
  + Updated basis sets and ECPs 

[ Daniel Leidert ]
* debian/watch: Fixed.

[ Andreas Tille ]
* debian/upstream: References

[ Michael Banck ]
* debian/upstream (Name): New field.
* debian/patches/02_makefile_flags.patch: Refreshed.
* debian/patches/06_statfs_kfreebsd.patch: Likewise.
* debian/patches/07_ga_target_force_linux.patch: Likewise.
* debian/patches/05_avoid_inline_assembler.patch: Removed, no longer needed.
* debian/patches/09_backported_6.1.1_fixes.patch: Likewise.
* debian/control (Build-Depends): Added gfortran-4.7 and gcc-4.7.
* debian/patches/10_force_gcc-4.7.patch: New patch, explicitly sets
  gfortran-4.7 and gcc-4.7, fixes test suite hang with gcc-4.8 (Closes:
  #701328, #713262).
* debian/testsuite: Added tests for COSMO analytical gradients and MRCC.
* debian/rules (MRCC_METHODS): New variable, required to enable MRCC methods.

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  sender writes to own buffer
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  reader reads from senders buffer
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  Current nospin
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  --------------
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     sender                            receiver
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     semwait(read)                     semwait(pending)
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     fill header                       await(from->node == me)
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     fill buffer                       semwait(from->written)
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     sempost(written)                  read header
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     sempost(to->pending)              read buffer
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                                       post(from->read)
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     while (additional)                while (additional)
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       semwait(read)                     semwait(from->written)
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       fill buffer                       read buffer
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       sempost(written)                  sempost(from->read)
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   Current spin
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     sender                            receiver
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     await(buffer_full == FALSE)
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     fill header                       await(from->node == me)
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     fill buffer                       await(from->buffer_full == TRUE)
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     from->buffer_full = FALSE         read header
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                                       read buffer
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                                       from->buffer_full = FALSE
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     while (additional)                while (additional)
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       await(buffer_full == FALSE)       await(from->buffer_full == TRUE)
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       fill buffer                       read buffer
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       from->buffer_full = FALSE         from->buffer_full = FALSE
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   New protocol for KSR
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     writable = address of the 128 byte header
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     readable = address of the buffer
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     writable initialized to unlocked
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     readable initialized to locked
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     sender                            receiver
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     lock(writable)                    lock(from->readable)
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     fill header                       await(from->node == me)
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     fill buffer                       read header           
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     unlock(readable)                  read buffer           
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                                       unlock(from->writable)
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     while (additional)                while (additional)
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       lock(writable)                    lock(readable)
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       fill buffer                       read(buffer)
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       unlock(readable)                  unlock(writable)
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