source: ThirdParty/mpqc_open/CHANGES

Candidate_v1.6.1
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2 MPQC REVISION HISTORY
3
4Following is a brief summary of changes made in each release of MPQC.
5
6 * 2006-03-22: MPQC-2.3.1
7 o MCSearch added for cubic interpolation during quasi-Newton line
8 searches.
9 o Added KMLYP method.
10 o Updated libtool to version 1.5.22.
11 o SumDenFunctional returns correct HF exchange coefficient when using
12 nested ACM functionals. This could change the results from certain,
13 uncommon inputs.
14 o Other minor bug fixes, enhancements, and documentation improvements.
15
16 * 2005-10-16: MPQC-2.3.0
17 o Common Component Architecture interfaces for energies and
18 integrals are now available.
19 o Updated to a more recent version of the EMSL basis sets. This
20 will change results in many cases.
21 o Polarization consistent basis sets added.
22 o Test suite inputs and results have been moved from a separate
23 file into the main release.
24 o "make" targets are now available to automatically check results.
25 o "mpqcrun" can be used to simply starting MPQC runs, particulary
26 parallel runs.
27 o Complementary Auxiliary Basis Set (CABS) version of the MP2-R12
28 method [see Chem. Phys. Lett. 395, 190 (2004)].
29 o MP2-R12/A' method with split virtual space (virtual orbitals
30 constructed from a separate Gaussian basis).
31 o Novel Brillouin condition-free versions of the MP2-R12/A' method.
32 o A new exception infrastructure has been added.
33 o Numerous numerical improvements, compiler bug work-arounds,
34 and bug fixes.
35 o Checkpoint files made with earlier versions of MPQC utilizing
36 more than one processor will not work 2.3.0 or later versions.
37
38 * 2004-12-18: MPQC-2.2.3
39 o Documention errors and omissions corrected.
40 o Command man pages generated automatically.
41 o bison and flex are no longer required.
42 o Will now compile with MPICH2.
43 o Maintain symmetry in optimizations of large molecules.
44 o Improved ease of builds within the source directory.
45 o Fixed density value computations.
46 o Port to Cray X1 (correctness of results not checked).
47 o Port to G5/OS X (correctness of results not checked).
48
49 * 2004-04-28: MPQC-2.2.2
50 o Can now compile with GCC 3.4.0.
51 o Switched from ieee_{set,get}_fp_control to fenv functions.
52 o More architecture types recognized, including pentium4.
53 o The getnwbas.pl and parsenwbas.pl work with recent versions
54 of the EMSL Basis Set Database.
55 o Libtool flags are now accessible with sc-config.
56 o Psi 3 compatibility classes have been updated.
57
58 * 2003-12-26: MPQC-2.2.1
59 o Fixed a problem where FORTRAN files caused builds of shared
60 libraries to fail.
61 o Duplicate identifiers for AMD64 shared library builds have been fixed.
62 o The SONAME of this release is 5:1:0. GCC 3.2 is the official C++ ABI.
63
64 * 2003-12-04: MPQC-2.2.0
65 o (ABS) MP2-R12 method added (Edward Valeev).
66 o ARMCIMemoryGrp added.
67 o Better threading parallelism.
68 o The SONAME of this release is 5:0:0. GCC 3.2 is the official C++ ABI.
69
70 * 2003-09-26: MPQC-2.1.5
71 o Fixes for shared library support (Michael Banck)
72 o Minor documentation updates.
73
74 * 2003-07-22: MPQC-2.1.4
75 o Fixes a problem that occurs when optimizing with GCC 3.3.
76 o Now works with more recent versions of bison, flex, and autoconf.
77 o Upgraded libtool to 1.5 (this requires recent versions of
78 automake/autoconf).
79 o Bug in the charge computation for Extended Huckel is fixed.
80 o sc-config --cppflags should always give the correct include path now.
81 o The SONAME of this release is 4:1:0. GCC 3.2 is the official C++ ABI.
82
83 * 2003-01-10: MPQC-2.1.3
84 o Fixes a problem that occurred with recent versions of bison. Note
85 however that a new problem has emerged in bison 1.875 which is not
86 fixed in this release.
87 o Applied changes to make RPM's easier to build.
88 + The installroot=path assignment can be given on the make command
89 line to specify a temporary install root.
90 + --with-sc-includedir=dir can be used to specify an installation
91 directory for the include files.
92
93 * 2002-10-14: MPQC-2.1.2
94 o Bumped SONAME to 4:0:0. GCC 3.2 is the official C++ ABI for
95 4:0:0. See the --with-build-id configuration documentation for more
96 info.
97 o Remove use of MPI-2 1-sided as this has proved inadequate.
98 o Minor documentation updates.
99
100 * 2002-04-21: MPQC-2.1.1
101 o Support recent versions of bison and flex.
102
103 * 2002-04-18: MPQC-2.1.0
104 o Everything is now in the "sc" namespace.
105 o Fixed a problem causing redundant output lines with gcc3.
106 o Added extended Huckel theory guesses.
107 o Added configure options:
108 + --enable-always-use-mpi
109 + --with-default-parallel={mpi2,mtmpi}
110 o Begin conversion to use exceptions instead of abort.
111 o Improved MP2 gradient code performance.
112 o Greater than 2GB support for memory keywords.
113 o Symbolic notation for memory keyword supported. Examples: 2KB, 1MB,
114 1.3GB, 8KIB, 1MIB, 6GIB.
115 o Thread safety issues addressed in MessageGrp classes.
116 o Obsolete code removed.
117 o Fixed accuracy problem affecting mainly single point DFT gradients.
118
119 * 2002-03-01: MPQC-2.0.4
120 o Fixed a checkpoint/restart bug introduced in 2.0.2.
121
122 * 2002-02-17: MPQC-2.0.3
123 o Problems using newer versions of bison were fixed. Versions up to
124 1.33 should work.
125 o Avoid duplicate MemoryGrp constructor calls.
126
127 * 2002-01-24: MPQC-2.0.2
128 o Several configure problems were fixed.
129 o The keep_guess_wavefunction option was added. This is used to allow
130 the guess wavefunction to be reused for lower symmetry displacements
131 during a frequency calculation.
132 o Unrestricted wavefunctions will now correctly recompute occupations
133 when displaced into lower symmetry.
134 o A stack overflow for very large calculations was fixed.
135
136 * 2002-01-08: MPQC-2.0.1
137 o Incorporate some of Michael Banck's Debian porting work.
138 o Improve usability on parallel machines without pthreads.
139 o Minor portability enhancements.
140
141 * 2001-10-04: MPQC-2.0.0
142 o Add support for KAI KCC.
143 o Put template instantiations in libraries for Compaq C++.
144
145 * 2001-08-31: MPQC-2.0.beta.6 html build 2
146 o Inheritance and collaboration diagrams added to documentation.
147
148 * 2001-08-29: MPQC-2.0.beta.6
149 o Make sure MPI_Finalize gets called.
150 o Fixed scpr.
151 o Fixed parallel DFT printing.
152 o Added --enable-production configure option.
153 o Improved MP2 performance.
154
155 * 2001-07-10: MPQC-2.0.beta.5
156 o Added Gram-Schmidt orthogonalization of basis functions.
157 o Changed the following basis sets to use 5D instead of 6D:
158 6-311++G(2d,2p), 6-311++G(3df,3pd), 6-311++G**.
159 o Fixed bugs in MTMPIMemoryGrp exposed by MPI/Pro 1.6.3.
160 o Improved multi-threaded MP2 code.
161
162 * 2001-04-06: MPQC-2.0.beta.4
163 o Major API changes
164 + Use RTTI for dynamic casts
165 + Uses smart pointer templates instead of macros
166 + Requires ISO standard C++ compiler
167 + May require patched flex
168 o Clean up geometries when symmetry is specified
169
170 * 2001-03-08: MPQC-2.0.beta.3
171 o Object directory can be a subdirectory of the source directory.
172 o Documentation updates.
173 o --enable-stl fixed for standard C++ compilers.
174
175 * 2001-03-03: MPQC-2.0.beta.2
176 o New, simplified input format is supported in addition to the
177 objected-oriented input.
178 o Many improvements to the Density Functional Theory code. It is now
179 ready for production use.
180 o Documentation converted to doxygen.
181 o Supports ISO 14882 standard C++. MPQC now might not work with some
182 older compilers.
183 o Nonstandard symmetry frames now work.
184 o All HF and DFT objects can use multi-threading.
185
186 * 2001-02-25: MPQC-1.2.5
187 o "make install_devel" fixed for unified source and object dirs.
188 o Symmetry detection in presence of ghost atoms fixed.
189 o GCC 2.95.2 now can be used to compile MPQC. GCC 3.0 and above will
190 not work (this will be fixed in next major release).
191 o Nonstandard symmetry frames do not work. They are detected and will
192 cause an abort (this will be fixed in next major release).
193 o "make -j2" problems fixed.
194
195 * 2000-09-07: MPQC-1.2.4
196 o MTMPIMessageGrp will be linked into MPQC if threads and MPI are
197 available.
198
199 * 2000-01-31: MPQC-1.2.3
200 o install_devel will now install scconfig.h
201
202 * 1999-11-04: MPQC-1.2.2
203 o Turned off core dumps. These could cause problems on the IBM SP.
204
205 * 1999-10-24: MPQC-1.2.1
206 o Fix minor problem preventing a smooth compile on AIX.
207
208 * 1999-10-20: MPQC-1.2
209 o The 1.1 input files will not work with 1.2
210 o Ported to IRIX and IRIX64
211 o Documentation improvements
212 o "make interface" no longer needed
213
214 * 1999-08-19: MPQC-1.2alpha6
215 o Use DOC++ for all documentation
216 o Bug fixes and ports to glibc 2.1 and gcc 2.95
217 o Canonical orthogonalization option
218
219 * 1998-10-23: MPQC-1.2alpha5
220 o Multi-threaded CLHF and MP2 gradients
221 o Removed all use of libg++
222
223 * 1998-05-25: MPQC-1.2alpha4
224 o Save/restore and result accuracy bug fixes
225 o Reducing memory requirement for integrals
226 o configure improvements
227
228 * 1998-04-03: MPQC-1.2alpha3
229 o Faster integrals with arbitrary angular momentum
230 o Finite displacement Hessian can be used as guess Hessian
231 o Checkpoint override capability added
232
233 * 1997-10-30: MPQC-1.2alpha2
234 o Fix a bug affecting optimizations
235
236 * 1997-10-29: MPQC-1.2alpha1
237 o Checkpoint files have directory information that can be used to
238 selectively restore objects
239 o Class hierarchy changed under SCF
240 o The molecule class was cleaned up
241 o Many other bug fixes and enhancements
242
243 * 1997-6-11: MPQC-1.1.2
244 o Fixed SYSV IPC configuration problem on sgi-irix platforms.
245 o Fixed sample inputs in HTML user manual.
246
247 * 1997-5-23: MPQC-1.1.1
248 o GNU-CC specific construct removed.
249
250 * 1997-5-22: MPQC-1.1.0
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