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Changes since cclib-1.0:
Features:
* New attribute atommasses - atomic masses in Dalton
* Added support for Gaussian geometry optimisations that change
the number of linearly independent basis functions over the
course of the calculation
Bugfixes:
* Handle triplet PM3 calculations in Gaussian03 (Greg Magoon)
* Some Gaussian09 calculations were missing atomnos (Marius Retegan)
* Handle multiple pseudopotentials in Gaussian03 (Tiago Silva)
* Handle Gaussian calculations with >999 basis functions
* ADF versions > 2007 no longer print overlap info by default
* Handle parsing Firefly calculations that fail
* Fix parsing of ORCA calculation (Marius Retegan)
Change since cclib-0.9:
Features:
* Handle PBC calculations from Gaussian
* Updates to handle Gaussian09
* Support TDDFT calculations from ADF
* A number of improvements for GAMESS support
* ccopen now supports any file-like object with a read() method, so it
can parse across HTTP
Bugfixes:
* Many many additional files parsed thanks to bugs reported by users
Change since cclib-0.8:
Features:
* New parser: cclib can now parse ORCA files
* Added option to use setuptools instead of distutils.core for installing
* Improved handling of CI and TD-DFT data: TD-DFT data extracted from
GAMESS and etsecs standardised across all parsers
* Test suite changed to include output from only the newest program versions
Bugfixes:
* A small number of parsing errors were fixed
Change since cclib-0.7:
Features:
* New parser: cclib can now parse Molpro files
* Separation of parser and data objects: Parsed data is now returned
as a ccData object that can be pickled, and converted to and from JSON
* Parsers: multiple files can be parsed with one parse command
* NumPy support: Dropped Numeric support in favour of NumPy
* API addition: 'charge' for molecular charge
* API addition: 'mult' for spin multiplicity
* API addition: 'atombasis' for indices of atom orbitals on each atom
* API addition: 'nocoeffs' for Natural Orbital (NO) coefficients
* GAMESS-US parser: added 'etoscs' (CIS calculations)
* Jaguar parser: added 'mpenergies' (LMP2 calcualtions)
* Jaguar parser: added 'etenergies' and 'etoscs' (CIS calculations)
* New method: Lowdin Population Analysis (LPA)
* Tests: unittests can be run from the Python interpreter, and for
a single parser; the number of "passed" tests is also counted and shown
Bugfixes:
* Several parsing errors were fixed
* Fixed some methods to work with different numbers of alpha and beta
MO coefficients in mocoeffs (MPA, CSPA, OPA)
Changes since cclib-0.6.1:
Features:
* New parser: cclib can now parse Jaguar files
* ccopen: Can handle log files which have been compressed into .zip,
.bz2 or .gz files.
* API addition: 'gbasis' holds the Gaussian basis set
* API addition: 'coreelectrons' contains the number of core electrons
in each atom's pseudopotential
* API addition: 'mpenergies' holds the Moller-Plesset corrected
molecular electronic energies
* API addition: 'vibdisps' holds the Cartesian displacement vectors
* API change: 'mocoeffs' is now a list of rank 2 arrays, rather than a
rank 3 array
* API change: 'moenergies' is now a list of rank 1 arrays, rather than
rank 2 array
* GAMESS-UK parser: added 'vibramans'
* New method: Charge Decomposition Analysis (CDA) for studying
electron donation, back donation, and repulsion between fragments
in a molecule
* New method: Fragment Analysis for studing bonding interactions
between two or more fragments in a molecule
* New method: Ability to calculate the electron density or
wavefunction
Bugfixes:
* GAMESS parser:
Failed to parse frequency calculation with imaginary frequencies
Rotations and translations now not included in frequencies
Failed to parse a DFT calculation
* GAMESS-UK parser:
'atomnos' not being extracted
Rotations and translations now not included in frequencies
* bridge to OpenBabel: No longer dependent on pyopenbabel
Changes since cclib-0.6.0:
Bugfixes:
* cclib: The "import cclib.parsers" statement failed due to
references to Molpro and Jaguar parsers which are not present
* Gaussian parser: Failed to parse single point calculations
where the input coords are a z-matrix, and symmetry is turned off.
Changes since cclib-0.6b:
Features
* ADF parser: If some MO eigenvalues are not present, the parser
does not fail, but uses values of 99999 instead and A symmetry
Bugfixes
* ADF parser: The following bugs have been fixed
P/D orbitals for single atoms not handled correctly
Problem parsing homos in unrestricted calculations
Problem skipping the Create sections in certain calculations
* Gaussian parser: The following bugs have been fixed
Parser failed if standard orientation not found
* ccget: aooverlaps not included when using --list option
Changes since cclib-0.5:
Features
* New parser: GAMESS-UK parser
* API addition: the .clean() method
The .clean() method of a parser clears all of the parsed
attributes. This is useful if you need to reparse during
the course of a calculation.
* Function rename: guesstype() has been renamed to ccopen()
* Speed up: Calculation of Overlap Density of States has
been sped up by two orders of magnitude
Bugfixes
* ccget: Passing multiple filenames now works on Windows too
* ADF parser: The following bugs have been fixed
Problem with parsing SFOs in certain log files
Handling of molecules with orbitals of E symmetry
Couldn't find the HOMO in log files from new versions of ADF
Parser used to miss attributes if SCF not converged
For a symmetrical molecule, mocoeffs were in the wrong order and
the homo was not identified correctly if degenerate
* Gaussian parser: The following bugs have been fixed
SCF values was not extracting the dEnergy value
Was extracting Depolar P instead of Raman activity
* ccopen: Minor problems fixed with identification of log files
Changes since cclib-0.5b:
Features
* src/scripts/ccget: Added handling of multiple filenames.
It's now possible to use ccget as follows:
ccget *.log
This is a good way of checking out whether cclib is able to
parse all of the files in a given directory.
Also possible is:
ccget homos *.log
* Change of license: Changed license from GPL to LGPL
Bugfixes
* src/cclib/parser/gamessparser.py: Bugfix: gamessparser was dying
on GAMESS VERSION = 12 DEC 2003 gopts, as it was unable to parse
the scftargets.
* src/cclib/parser/gamessparser.py: Remove assertion to catch
instances where scftargets is unset. This occurs in the case of
failed calculations (e.g. wrong multiplicity).
* src/cclib/parser/adfparser.py: Fixed one of the errors with the
Mo5Obdt2-c2v-opt.adfout example, which had to do with the SFOs
being made of more than two combinations of atoms (4, because of
rotation in c2v point group).
At least one error is still present with atomcoords. It looks
like non-coordinate integers are being parsed as well, which
makes some of the atomcoords list have more than the 3 values
for x,y,z.
* src/cclib/parser/adfparser.py: Hopefully fixed the last error in
Mo5Obdt2-c2v-opt. Problem was that it was adding
line.split()[5:], but sometimes there was more than 3 fields
left, so it was changed to [5:8]. Need to check actual parsed
values to make sure it is parsed correctly.
* data/Gaussian, logfiledist, src/cclib/parser/gaussianparser.py,
test/regression.py: Bug fix: Mo4OSibdt2-opt.log has no
atomcoords despite being a geo-opt. This was due to the fact
that the parser was extracting "Input orientation" and not
"Standard orientation". It's now changed to "Standard
orientation" which works for all of the files in the repository.
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