MPQC is the Massively Parallel Quantum Chemistry Program.
It computes properties of atoms and molecules from first
principles using the time independent Schroedinger equation.
It runs on a wide range of architectures ranging from single
many-core computers to massively parallel computers. Its design
is object oriented, using the C++ programming language.
Capabilities
* Closed shell, unrestricted and general restricted open shell
Hartree-Fock energies and gradients
* Closed shell, unrestricted and general restricted open shell
density functional theory energies and gradients
* Second order open shell perturbation theory (OPT2[2]) and
Z-averaged perturbation theory (ZAPT2) energies.
* Second order closed shell Moller-Plesset perturbation
theory energies and gradients.
* Second order Moller-Plesset perturbation theory
including an R12/F12 correlation factor. Energies of closed-
and open-shell systems are supported.
* Explicitly-correlated R12/F12 coupled-cluster methods via
interface to Psi3 code and via native (experimental)
implementation.
* Explicitly-correlated multireference methods (MRCI, CASPT2)
via interfaces to GAMESS and MOLCAS codes.
* Robust internal coordinate geometry optimizer that efficiently
optimizes molecules with many degrees of freedom. Nearly
arbitrary internal coordinate constraints can be handled.
Development
1.0.8
Updated Spanish translation
Updated Japanese translation
1.0.8b
Allow compiling on older libxuls where certain constants are not defined
Development
1.0.8
Updated Spanish translation
Apply patch from Issue 673
Updated German translation
Updated Japanese translation
Updated Portuguese translation
Set the subtitle visibility in set_media_player_attributes
Fix fullscreen activation using defined accelerator key
1.0.8b
Updated Polish translation
Run make update-po
Add volume control type display to preference screen
Update spec.in file for libgda
Switch back to using CURL instead of GIO for cover art retrieval
Change "Save" in context menu to "Save As"
Fix problem with localized positions in mark_uri_in_db_as_resumable
Fix libgda compile issue
Rework database code to use GValues instead of sql commands, should avoid localization issues
Apply patch from Issue #669 to fix network stream regression
Hide some items on the context menu, when not under plugin control
Additional changes to Japanese translation
Updated Japanese translation
Updated Polish translation
Fix Issue #667 - Subtitles not hidden by default when specified
Updated Korean and Portuguese translations
Add "Play Single Track from Playlist" under Edit menu
Mark streams and CDs as playable when adding to playlist
Present a warning message when about to overwrite a file on save
Resize player when on video present event
Fix some layout issues when playing audio only files
Ensure the Gvalue contains a double before trying to use it
Ellipsize items on the playlist, so they don't add extra spacing to the list
Add gl3 to list of available VOs. make sure mplayer2 supports this on your setup before setting
Save media state in file->open and file->recent selections
Rework UBUNTU_MENUPROXY reading
Add some extra debug information for enable_global_menu
Fix cut and paste error with vbox padding
Prevent assertion warning in database retrieval code
Fix fullscreen icon used in place of play icon, problem caused by symbolic icon fix (Issue #656)
Only update the database when we really want to change something, speeds things up on load
Keep code from infinitly looping if audio device is not found
Apply patch to compile with libgda4 or libgda5
Fix some problems on initial volume setup, when pulseaudio device query is slow
Don't monitor system volume, when running in softvol mode
Update metadata in database as needed
Don't reset unchanged values in the database
Implement media play resume, from last viewed location
Cleanup some minor compiler warnings
Track resumable media in database
Force a resize if we know the size from the database when opening a file
Apply recommended fix from Issue #658
Prevent crash when loading large playlist the first time
Handle ' character in metadata
Allow code to compile without libgda
Update metadata in playlist as it becomes more precise
Read metadata from database and use it
Insert metadata into sqlite database, please delete $HOME/.config/gnome-mplayer/gnome-mplayer.db if you get insert errors
as database schema has changed
More database foundation code
Clean up some more depreciated GTK2 calls in GTK3 mode
Clean up unused variable messages is GTK2 mode
Clean up some depreciated GTK2 calls in GTK3 mode
Wrap some more symbolic icons to fix Issue 656
Add create and delete tables code to database.c
Add disable cover art fetch as a interface preference rather than only a command line preference
Add initial support for playlist database which should result in faster loading of playlists
This can be disabled with --with-libgda=no passed to configure
Fix issue #656, fallback to non-symbolic icons if they don't exist in GTK3 mode
1.0.8
Updated Spanish translation
Updated Japanese translation
Rework initial subtitle visibility setting
1.0.8b
Updated Korean translation
Run make update-po
Add message when screenshot capture fails
Switch to GLIB for GMLIB header files, since GTK is not included
Switch to GTK VERSION tags when possible
Updated Japanese translation
Fix compliation of gmtk_media_tracker in generic application
Run make update-po
Remove audio export filter when codec cannot use it
Remove cairo variable from gmtk_media_player
Version bump to 1.0.8a
Use cairo and the draw event to draw the background in GTK3
Set background color in gmtk_media_player widget using specific realize events
Address parallel build problem from Issue #11
latest 20130316 sources.
Changes since previous version:
+ this version is completely standalone, and relies on no external
libraries (other than libc)
+ updated man page to reflect reality
+ minor configure script added
3.1.14
- When include_once_override is on, use the cached realpath. See rev. 328172
for a full explanation (Rasmus)
- Fixed bug #63852 (apc 3.1.13 fails to build if __APC_SMA_DEBUG__ is set)
(Laruence)
- Fixed bug #63434 (Segfault if apc.shm_strings_buffer excceed apc.shm_size)
(Laruence)
- Fixed bug #63070 (apc.include_once_override bug) (Laruence)
- Fixed bug #62151 (Stat files only require read access only, windows). (Pierre)
- fix num. segfaults by revert rev. 326820 and issue reported in bug #62972
- Fixed bug #63491 file_md5 value was wrong when use apc_bin_load function
(Anatoliy)
- Fixed PHP 5.5 compatibility (related to VM variables access fix) (Anatoliy)
- Added tests for bugs #63224, #63545, #63669 (Anatoliy)
Math_BigInteger provices support of base-2, base-10, base-16, and base-256
numbers. Uses the GMP or BCMath extensions, if available, and an internal
implementation, otherwise.
1.8.7: Release date: 2012-12-25 17:28 UTC
* Bug #5333: Fix more return by reference errors [alec]
* Bug #19754: Fix compatibility with PHP4 [alec]
1.8.6: Release date: 2012-10-23 09:52 UTC
* Bug #19473: PEAR::isError() compatibility problem with PHP 5.4 [alec]
* Bug #19497: Attachment filename is cut on slash character [alec]
* Bug #19665: Add Mail-Reply-To and Mail-Followup-To to structured recipient
headers list [alec]
- PEAR::isError() -> MDB2::isError(), Bug #19491.
- PEAR::loadExtension() -> extension_loaded(), Bug #19583.
- Fix Bug #19262. Updates conditional stagements to use logical operators to
include MDB2_FETCHMODE_OBJECT where appropriate. Was broken in r321197.
- Fixed createIndex not using quoteIdentifier in SQLite driver
- Have dropTable() return MDB2_OK on success, as documented (bug 19199)
- Have dropIndex() return MDB2_OK on success, as documented (bug 19198)
- Have vacuum() return MDB2_OK on success, as documented (bug 19196)
- Have createIndex() return MDB2_OK on success, as documented (bug 19195)
- Have dropConstraint() return MDB2_OK on success, as documented (bug 19194)
- Have createConstraint() return MDB2_OK on success, as documented (bug 19193)
- Have dropSequence() return MDB2_OK on success, as documented (bug 19191).
- FETCHMODE constants are NOT bitwise.
- fixed bug #18203: Type introspection breaks with associative arrays if names
are identical (patch by Peter Bex)
- request #18316: Add TINYINT to list of coltypes in
MDB2_Driver_Reverse_sqlite [brotherli]
- fixed bug #16275: split() is deprecated in PHP 5.3
- request #18316: Add TINYINT to list of coltypes in
MDB2_Driver_Reverse_sqlite [brotherli]
Changelog:
- Remove assignment by reference, Bug #19585.
- PEAR::isError() -> MDB2::isError(), Bug #19491.
- PEAR::loadExtension() -> extension_loaded(), Bug #19583.
- Fixed boolean type conversion for non-boolean types
- Fix Bug #19262. Updates conditional stagements to use logical operators to
include MDB2_FETCHMODE_OBJECT where appropriate. Was broken in r321197.
- Request #12931 Add cascading to dropTable?
- Have truncateTable() return MDB2_OK on success, as documented (bug 19201)
- Have vacuum() return MDB2_OK on success, as documented (bug 19196)
- Have dropConstraint() return MDB2_OK on success, as documented (bug 19194)
- Have createSequence() return MDB2_OK on success, as documented (bug 19192)
- Have dropSequence() return MDB2_OK on success, as documented (bug 19191).
- Make setOption('result_wrap_class') actually useful by changing the default
value of $result_wrap_class parameters from false to true.
- Have pgsql only read LOB from file if lob_allow_url_include (bringing it in
line with other drivers).
- FETCHMODE constants are NOT bitwise.
- fixed bug #18203: Type introspection breaks with associative arrays if names
are identical (patch by Peter Bex)
- fixed bug #17890: Improper use of array_search in prepare function
[fletcherj]
- fixed bug #17890: Improper use of array_search in prepare function
[fletcherj]
open todo items:
- enable pg_execute() once issues with bytea column are resolved
- use pg_result_error_field() to handle localized error messages (Request
#7059)
- add option to use unnamed prepared statements (see
http://www.postgresql.org/docs/current/static/protocol-flow.html
"Extended Query")
Changelog:
- Make varchar_max_length property public, Bug #19582.
- Revert 327099 by afz, caused "Notice: Undefined index: charset on line 1003"
- PEAR::isError() -> MDB2::isError(), Bug #19491.
- PEAR::loadExtension() -> extension_loaded(), Bug #19583.
- max value for VARCHAR is 65535 but if used multi-bytes (UTF8) so it is 21844, because UTF8 string takes 3bytes
- Fix Bug #19262. Updates conditional stagements to use logical operators to
include MDB2_FETCHMODE_OBJECT where appropriate. Was broken in r321197.
- Have truncateTable() return MDB2_OK on success, as documented (bug 19201)
- Have alterTable() return MDB2_OK on success, as documented (bug 19200)
- Have dropIndex() return MDB2_OK on success, as documented (bug 19198)
- Have vacuum() return MDB2_OK on success, as documented (bug 19196)
- Have createIndex() return MDB2_OK on success, as documented (bug 19195)
- Have dropConstraint() return MDB2_OK on success, as documented (bug 19194)
- Have dropSequence() return MDB2_OK on success, as documented (bug 19191).
- Make setOption('result_wrap_class') actually useful by changing the default
value of $result_wrap_class parameters from false to true.
- Obtain error information in _doQuery() because standaloneQuery() throws off
$this->connection.
- FETCHMODE constants are NOT bitwise.
- Make $sql_comments public (was before, used in tests, no real harm).
- Property visibility
- boolean data type
- fixed bug #17984: Error is not reported when mysqli_stmt_bind_param() fails
[dennylin93]
- fixed bug #18057: Result of getDeclaration() can have invalid syntax
[hschletz]
- request #18068: mapNativeDatatype() returns decimal places also for 'float'
mdb2type
- fixed bug #18203: Type introspection breaks with associative arrays if names
are identical (patch by Peter Bex)
- fixed bug #17892: removed debug message [pdt256]
- fixed bug #17892: removed debug message [pdt256]
- fixed bug #17984: Error is not reported when mysqli_stmt_bind_param() fails
[dennylin93]
- fixed bug #18057: Result of getDeclaration() can have invalid syntax
[hschletz]
- request #18068: mapNativeDatatype() returns decimal places also for 'float'
mdb2type
open todo items:
- use a trigger to emulate setting default now()
Changelog:
- Make varchar_max_length property public, Bug #19582.
- Revert 327099 by afz, caused "Notice: Undefined index: charset on line 1003"
- PEAR::isError() -> MDB2::isError(), Bug #19491.
- PEAR::loadExtension() -> extension_loaded(), Bug #19583.
- max value for VARCHAR is 65535 but if used multi-bytes (UTF8) so it is 21844,
because UTF8 string takes 3bytes
- Fix Bug #19262. Updates conditional stagements to use logical operators to
include MDB2_FETCHMODE_OBJECT where appropriate. Was broken in r321197.
- Have truncateTable() return MDB2_OK on success, as documented (bug 19201)
- Have alterTable() return MDB2_OK on success, as documented (bug 19200)
- Have dropIndex() return MDB2_OK on success, as documented (bug 19198)
- Have vacuum() return MDB2_OK on success, as documented (bug 19196)
- Have createIndex() return MDB2_OK on success, as documented (bug 19195)
- Have dropConstraint() return MDB2_OK on success, as documented (bug 19194)
- Have dropSequence() return MDB2_OK on success, as documented (bug 19191).
- Make setOption('result_wrap_class') actually useful by changing the default
value of $result_wrap_class parameters from false to true.
- Obtain error information in _doQuery() because standaloneQuery() throws off
$this->connection.
- FETCHMODE constants are NOT bitwise.
- Make $sql_comments public (was before, used in tests, no real harm).
- Property visibility
- boolean data type
- fixed bug #17984: Error is not reported when mysqli_stmt_bind_param() fails
[dennylin93]
- fixed bug #18057: Result of getDeclaration() can have invalid syntax
[hschletz]
- request #18068: mapNativeDatatype() returns decimal places also for 'float'
mdb2type
- fixed bug #18203: Type introspection breaks with associative arrays if names
are identical (patch by Peter Bex)
- fixed bug #17892: removed debug message [pdt256]
- fixed bug #18057: Result of getDeclaration() can have invalid syntax
[hschletz]
- request #18068: mapNativeDatatype() returns decimal places also for 'float'
mdb2type
open todo items:
- use a trigger to emulate setting default now()
