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MPQC Revision History

  • 2006-03-22: MPQC-2.3.1
    • MCSearch added for cubic interpolation during quasi-Newton line searches.
    • Added KMLYP method.
    • Updated libtool to version 1.5.22.
    • SumDenFunctional returns correct HF exchange coefficient when using nested ACM functionals. This could change the results from certain, uncommon inputs.
    • Other minor bug fixes, enhancements, and documentation improvements.
  • 2005-10-16: MPQC-2.3.0
    • Common Component Architecture interfaces for energies and integrals are now available.
    • Updated to a more recent version of the EMSL basis sets. This will change results in many cases.
    • Polarization consistent basis sets added.
    • Test suite inputs and results have been moved from a separate file into the main release.
    • "make" targets are now available to automatically check results.
    • "mpqcrun" can be used to simply starting MPQC runs, particulary parallel runs.
    • Complementary Auxiliary Basis Set (CABS) version of the MP2-R12 method [see Chem. Phys. Lett. 395, 190 (2004)].
    • MP2-R12/A' method with split virtual space (virtual orbitals constructed from a separate Gaussian basis).
    • Novel Brillouin condition-free versions of the MP2-R12/A' method.
    • A new exception infrastructure has been added.
    • Numerous numerical improvements, compiler bug work-arounds, and bug fixes.
    • Checkpoint files made with earlier versions of MPQC utilizing more than one processor will not work 2.3.0 or later versions.
  • 2004-12-18: MPQC-2.2.3
    • Documention errors and omissions corrected.
    • Command man pages generated automatically.
    • bison and flex are no longer required.
    • Will now compile with MPICH2.
    • Maintain symmetry in optimizations of large molecules.
    • Improved ease of builds within the source directory.
    • Fixed density value computations.
    • Port to Cray X1 (correctness of results not checked).
    • Port to G5/OS X (correctness of results not checked).
  • 2004-04-28: MPQC-2.2.2
    • Can now compile with GCC 3.4.0.
    • Switched from ieee_{set,get}_fp_control to fenv functions.
    • More architecture types recognized, including pentium4.
    • The getnwbas.pl and parsenwbas.pl work with recent versions of the EMSL Basis Set Database.
    • Libtool flags are now accessible with sc-config.
    • Psi 3 compatibility classes have been updated.
  • 2003-12-26: MPQC-2.2.1
    • Fixed a problem where FORTRAN files caused builds of shared libraries to fail.
    • Duplicate identifiers for AMD64 shared library builds have been fixed.
    • The SONAME of this release is 5:1:0. GCC 3.2 is the official C++ ABI.
  • 2003-12-04: MPQC-2.2.0
    • (ABS) MP2-R12 method added (Edward Valeev).
    • ARMCIMemoryGrp added.
    • Better threading parallelism.
    • The SONAME of this release is 5:0:0. GCC 3.2 is the official C++ ABI.
  • 2003-09-26: MPQC-2.1.5
    • Fixes for shared library support (Michael Banck)
    • Minor documentation updates.
  • 2003-07-22: MPQC-2.1.4
    • Fixes a problem that occurs when optimizing with GCC 3.3.
    • Now works with more recent versions of bison, flex, and autoconf.
    • Upgraded libtool to 1.5 (this requires recent versions of automake/autoconf).
    • Bug in the charge computation for Extended Huckel is fixed.
    • sc-config --cppflags should always give the correct include path now.
    • The SONAME of this release is 4:1:0. GCC 3.2 is the official C++ ABI.
  • 2003-01-10: MPQC-2.1.3
    • Fixes a problem that occurred with recent versions of bison. Note however that a new problem has emerged in bison 1.875 which is not fixed in this release.
    • Applied changes to make RPM's easier to build.
      • The installroot=path assignment can be given on the make command line to specify a temporary install root.
      • --with-sc-includedir=dir can be used to specify an installation directory for the include files.
  • 2002-10-14: MPQC-2.1.2
    • Bumped SONAME to 4:0:0. GCC 3.2 is the official C++ ABI for 4:0:0. See the --with-build-id configuration documentation for more info.
    • Remove use of MPI-2 1-sided as this has proved inadequate.
    • Minor documentation updates.
  • 2002-04-21: MPQC-2.1.1
    • Support recent versions of bison and flex.
  • 2002-04-18: MPQC-2.1.0
    • Everything is now in the "sc" namespace.
    • Fixed a problem causing redundant output lines with gcc3.
    • Added extended Hückel theory guesses.
    • Added configure options:
      • --enable-always-use-mpi
      • --with-default-parallel={mpi2,mtmpi}
    • Begin conversion to use exceptions instead of abort.
    • Improved MP2 gradient code performance.
    • Greater than 2GB support for memory keywords.
    • Symbolic notation for memory keyword supported. Examples: 2KB, 1MB, 1.3GB, 8KIB, 1MIB, 6GIB.
    • Thread safety issues addressed in MessageGrp classes.
    • Obsolete code removed.
    • Fixed accuracy problem affecting mainly single point DFT gradients.
  • 2002-03-01: MPQC-2.0.4
    • Fixed a checkpoint/restart bug introduced in 2.0.2.
  • 2002-02-17: MPQC-2.0.3
    • Problems using newer versions of bison were fixed. Versions up to 1.33 should work.
    • Avoid duplicate MemoryGrp constructor calls.
  • 2002-01-24: MPQC-2.0.2
    • Several configure problems were fixed.
    • The keep_guess_wavefunction option was added. This is used to allow the guess wavefunction to be reused for lower symmetry displacements during a frequency calculation.
    • Unrestricted wavefunctions will now correctly recompute occupations when displaced into lower symmetry.
    • A stack overflow for very large calculations was fixed.
  • 2002-01-08: MPQC-2.0.1
    • Incorporate some of Michael Banck's Debian porting work.
    • Improve usability on parallel machines without pthreads.
    • Minor portability enhancements.
  • 2001-10-04: MPQC-2.0.0
    • Add support for KAI KCC.
    • Put template instantiations in libraries for Compaq C++.
  • 2001-08-31: MPQC-2.0.beta.6 html build 2
    • Inheritance and collaboration diagrams added to documentation.
  • 2001-08-29: MPQC-2.0.beta.6
    • Make sure MPI_Finalize gets called.
    • Fixed scpr.
    • Fixed parallel DFT printing.
    • Added --enable-production configure option.
    • Improved MP2 performance.
  • 2001-07-10: MPQC-2.0.beta.5
    • Added Gram-Schmidt orthogonalization of basis functions.
    • Changed the following basis sets to use 5D instead of 6D: 6-311++G(2d,2p), 6-311++G(3df,3pd), 6-311++G**.
    • Fixed bugs in MTMPIMemoryGrp exposed by MPI/Pro 1.6.3.
    • Improved multi-threaded MP2 code.
  • 2001-04-06: MPQC-2.0.beta.4
    • Major API changes
      • Use RTTI for dynamic casts
      • Uses smart pointer templates instead of macros
      • Requires ISO standard C++ compiler
      • May require patched flex
    • Clean up geometries when symmetry is specified
  • 2001-03-08: MPQC-2.0.beta.3
    • Object directory can be a subdirectory of the source directory.
    • Documentation updates.
    • --enable-stl fixed for standard C++ compilers.
  • 2001-03-03: MPQC-2.0.beta.2
    • New, simplified input format is supported in addition to the objected-oriented input.
    • Many improvements to the Density Functional Theory code. It is now ready for production use.
    • Documentation converted to doxygen.
    • Supports ISO 14882 standard C++. MPQC now might not work with some older compilers.
    • Nonstandard symmetry frames now work.
    • All HF and DFT objects can use multi-threading.
  • 2001-02-25: MPQC-1.2.5
    • "make install_devel" fixed for unified source and object dirs.
    • Symmetry detection in presence of ghost atoms fixed.
    • GCC 2.95.2 now can be used to compile MPQC. GCC 3.0 and above will not work (this will be fixed in next major release).
    • Nonstandard symmetry frames do not work. They are detected and will cause an abort (this will be fixed in next major release).
    • "make -j2" problems fixed.
  • 2000-09-07: MPQC-1.2.4
    • MTMPIMessageGrp will be linked into MPQC if threads and MPI are available.
  • 2000-01-31: MPQC-1.2.3
    • install_devel will now install scconfig.h
  • 1999-11-04: MPQC-1.2.2
    • Turned off core dumps. These could cause problems on the IBM SP.
  • 1999-10-24: MPQC-1.2.1
    • Fix minor problem preventing a smooth compile on AIX.
  • 1999-10-20: MPQC-1.2
    • The 1.1 input files will not work with 1.2
    • Ported to IRIX and IRIX64
    • Documentation improvements
    • "make interface" no longer needed
  • 1999-08-19: MPQC-1.2alpha6
    • Use DOC++ for all documentation
    • Bug fixes and ports to glibc 2.1 and gcc 2.95
    • Canonical orthogonalization option
  • 1998-10-23: MPQC-1.2alpha5
    • Multi-threaded CLHF and MP2 gradients
    • Removed all use of libg++
  • 1998-05-25: MPQC-1.2alpha4
    • Save/restore and result accuracy bug fixes
    • Reducing memory requirement for integrals
    • configure improvements
  • 1998-04-03: MPQC-1.2alpha3
    • Faster integrals with arbitrary angular momentum
    • Finite displacement Hessian can be used as guess Hessian
    • Checkpoint override capability added
  • 1997-10-30: MPQC-1.2alpha2
    • Fix a bug affecting optimizations
  • 1997-10-29: MPQC-1.2alpha1
    • Checkpoint files have directory information that can be used to selectively restore objects
    • Class hierarchy changed under SCF
    • The molecule class was cleaned up
    • Many other bug fixes and enhancements
  • 1997-6-11: MPQC-1.1.2
    • Fixed SYSV IPC configuration problem on sgi-irix platforms.
    • Fixed sample inputs in HTML user manual.
  • 1997-5-23: MPQC-1.1.1
    • GNU-CC specific construct removed.
  • 1997-5-22: MPQC-1.1.0
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