What's new in CIF2Cell 1.2.7
May 22, 2015
- Small tweak of the RSPt interface.
New in CIF2Cell 1.2.6 (May 22, 2015)
New in CIF2Cell 1.2.5 (May 22, 2015)
- Added output of .cfg files suitable for QSTEM simulations.
- Small bugfixes.
New in CIF2Cell 1.2.4 (May 22, 2015)
- Adjustments in the RSPt interface.
New in CIF2Cell 1.2.3 (May 22, 2015)
- Update of the RSPt interface.
- Minor tweaks and bugfixes
New in CIF2Cell 1.2.2 (May 22, 2015)
- Added support fort the _space_group_symop_operation_xyz label. This fixes problems with FINDSYM output cifs.
New in CIF2Cell 1.2.1 (Aug 14, 2014)
- New feature for VASP: Possibility to specify your own pseudo-potential order of priority in the VASP_PP_PRIORITY environment variable.
- Bugfix in the CP2k interface. With thanks to Kirill Okhotnikov.
New in CIF2Cell 1.2.0 (Aug 14, 2014)
- Finally, the Quantum Espresso (pwscf) interface is here!
- Minor bugfixes.
New in CIF2Cell 1.1.5 (Mar 26, 2014)
- Improved behaviour when not being able to verify the space group data. It should now run properly if space group operations are present, even if the H-M symbol is not recognized.
- Added a lot of previously unsupported H-M symbols.
New in CIF2Cell 1.1.4 (Feb 12, 2014)
- Support for setting up VCA calculations in VASP.
New in CIF2Cell 1.1.3 (Feb 12, 2014)
- Fixed issue when the cif file contains all the coordinates of the reducible cell, but still has symmetry operations.
- Fixed issue when the initial data_ statement is missing.
- Added number of valence electrons for all elements to elementdata.
- A number of minor fixes.
New in CIF2Cell 1.1.2 (Feb 12, 2014)
- Fixed bug introduced by last bugfix.
New in CIF2Cell 1.1.1 (Feb 12, 2014)
- Fixed bug with symmetry operations not being transformed when applying the transform-cell,rhombohedral-diagonal and cubic-diagonal-z options.
New in CIF2Cell 1.1.0 (Nov 22, 2013)
- The package now bundles the prerequisite PyCifRW package and will install it automatically in case it is missing.
- The standard docstring now comes with a citation of the CIF2Cell publication and a request to cite. Why do I bother you with this? Well, mainly because CIF2Cell now becomes bundled in other software packages and users may lose track of the source of the tools they are using.
New in CIF2Cell 1.0.14 (Oct 14, 2013)
- Fixed bug in supercell generation when using python 2.7.
- Improvement in installation script (checks for PyCIFRW).
- Improvements in space group detection (handles full H-M symbols).
New in CIF2Cell 1.0.12 (Jun 12, 2013)
- Fixed security issues related to vectors/matrices input from the command line.
- New interface: CP2K
- New interface: .coo files
- New interface: FHI-AIMS
- Minor fixes and tweaks
New in CIF2Cell 1.0.10 (May 2, 2013)
- Critical bugfix in non-diagonal supercell generation.
New in CIF2Cell 1.0.9 (Apr 27, 2013)
- Fixed bug in the CIF output when exporting the primitive unit cell.
- Fixed bug in the VASP output when exporting unit cells with left-handed set of lattice vectors.
New in CIF2Cell 1.0.8 (Apr 20, 2013)
- The code now correctly destroys the symmetry of the system when using the --random-displacements flag. Use --random-displacements=0.0 to remove all symmetries from the output without distorting the structure.
- Output to screen has been made consistent with the above change.
- Included CIF's for the crystal structures of all elements in the periodic table to the CIF collection.
New in CIF2Cell 1.0.7 (Mar 15, 2013)
- Bug with supercell generation with python 2.7.
- Miscellaneous other minor fixes.
New in CIF2Cell 1.0.6 (Feb 8, 2013)
- Fixed bug with rhombohedral/hexagonal settings in the CRYSTAL interface.
New in CIF2Cell 1.0.5 (Jan 23, 2013)
- Implemented support for virtual crystal approximation setups of alloys in CASTEP.
- New functionality for CASTEP interface: --castep-cartesian and --castep-atomic-units.
- The CASTEP interface now supplies a full, commented out, pseudopotential block for easy editing.
- The program can now take arguments and options in any order.
- Fixed buggy behavior when inconsistent space group
New in CIF2Cell 1.0.2 (Jan 12, 2013)
- Extended support for --force flag.
- Bugfix in CRYSTAL interface.
- Bugfix in EMTO interface.
New in CIF2Cell 1.0.0 (Dec 4, 2012)
- Usable manual/tutorial (in pdf format).
- Major rework of the supercell generator to support general map matrices. This should make it possible to generate any possible supercell.
- Possibility to realign the unit cell vectors. In combination with the general map matrix, this makes it easy to generate surface supercells. For convenience, there are also two predefined rotations for aligning the cubic (111) direction with the z axis and for aligning the threefold rotation axis of a rhombohedral system with the pseudocubic (111) direction.
- Possibility to add random displacements to all atoms.
- Support for xyz format output.
- An experimental, more general --force flag to try to enforce cell creation despite any problems encountered. Not completely supported yet.
New in CIF2Cell 0.4.5 Beta (Oct 24, 2012)
- New interface to xband/SPRKKR.
- Fixed yet another bug with rhombohedral settings.
New in CIF2Cell 0.4.4 Beta (May 14, 2012)
- Back on track again after the little mishap in version 0.4.3. Mostly, this release greatly extends the support for non-standard space group settings. The program now handles almost all of the ICSD database, and should detect any setting that is not handled and exit with an error message.
- Under the hood, the handling of the space group data has been extensively modified to make it easy to handle non-standard settings.
- The program now uses Hall symbols internally, because all the time having to parse the poorly standardized and/or non-unique Hermann-Mauguin symbols almost drove me insane.
New in CIF2Cell 0.4.2 Beta (Apr 17, 2012)
- Fixed serious bug in the cell generation. All users should immediately upgrade from version 0.4.1.
New in CIF2Cell 0.4.1 Beta (Apr 17, 2012)
- A lot of tidying up under the hood.
- Now comes with an unfinished manual.
- A --setup-all flag that attempts to do a more "complete" setup. Presently only available for VASP.
- Sorting of atoms in a supercell is possible.
- Primitive/conventional cell treatment completely consistent for trigonal/rhombohedral systems. By default the minimal rhombohedral cell is chosen, and with --no-reduce you get the hexagonal cell.
- Outputting charge state.
- Exporting reference data in BibTeX format.
- A LOT of bugfixes.
New in CIF2Cell 0.2.6 Beta (Apr 17, 2012)
- Fixed problem in setup script that made some files not install properly. Bugfixes in supercell generation.
- Speeding up the program a bit (previous version could be very slow in some circumstances).
New in CIF2Cell 0.2.5 Beta (Apr 17, 2012)
- Setting up symmetry operations in matrix/translation vector format+ output of these to CASTEP. NOTE: Not yet available for supercells.
- Bugfixes in cell generation without space group information and EMTO interface. Some tidying up of the source code, splitting over more files, introducing some more convenient classes etc.
New in CIF2Cell 0.2.3 Beta (Apr 17, 2012)
- Bugfixes in the CASTEP interface
New in CIF2Cell 0.2.2 Beta (Apr 17, 2012)
- Added reciprocal lattice vectors method to CrystalData (useful for setting up a k-space mesh).
- Bugfixes.
New in CIF2Cell 0.2.1 Beta (Apr 17, 2012)
- Fixed problem with Python < 2.6
New in CIF2Cell 0.2.0 Beta (Apr 17, 2012)
- Translation of supercell possible.
- Possibility of adding vacuum added to the supercell generator.
- New input format for RSPt program.
New in CIF2Cell 0.1.1 Beta (Apr 17, 2012)
- A couple of minor bugfixes.
- Improved error handling.
- Added possibility to specify which CIF grammar to use.
New in CIF2Cell 0.1 Beta (Apr 17, 2012)
- Generation of principal or primitive cell.
- Generation of supercells.
- Output for : ABINIT, Siesta, CPMD, CASTEP, Crystal09, elk, EMTO, exciting, Fleur, ncol, RSPt, Siesta and VASP.