python-ase
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Filename | Size | Changed |
---|---|---|
ase-3.18.0.tar.gz | 0001777762 1.7 MB | |
python-ase.changes | 0000010914 10.7 KB | |
python-ase.spec | 0000002593 2.53 KB |
Revision 5 (latest revision is 14)
i thod (ithod)
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request 719440
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i thod (ithod)
(revision 5)
- Update to ase 3.18.0 * General changes: - ASE no longer supports Python2. - atoms.cell is now a Cell object. This object resembles a 3x3 array and also provides shortcuts to many common operations. - Preliminary Formula type added. Collects all formula manipulation functionality in one place. - Symbols objects, like atoms.symbols, now have a formula attribute. - Added classes to represent primitive Bravais lattices and data relating to Brillouin zones to ase.lattice. Includes 2D lattices. - New BandPath class to represent a band path specification like 'GXL' along with actual k-point coordinates. BandStructure objects now have a band path. - ase.dft.kpoints.bandpath() now returns a BandPath object. Generation of band paths now works for (almost) any cell. - Use atoms.cell.bandpath() as a shortcut to generate band paths. - New holonomic constraint for trilinear molecules. - Added ase info --calculators option which shows a list of calculators and whether they appear to be installed. - Added ase.build.surfaces_with_termination.surfaces_with_termination(), a tool to build surfaces with a particular termination. - Use the shortcut with ase.utils.workdir('mydir', mkdir=True): <code> to temporarily change directories. - The ase test command now properly autocompletes test names and calculator names. - Added keyword, atoms.wrap(pretty_translation=True), to minimize the scaled positions of the atoms. * Calculators: - Added interface to ACE-Molecule. - NWChem calculator now supports TDDFT runs. - Multiple improvements to the ONETEP Calculator. Input files can now be written that specify LDOS, bsunfolding and many other functionalities. - Calculation of stress tensor implemented for EMT potential. - The Octopus calculator now provides the stress tensor. - Reworked LAMMPS calculator. The calculator should now behave more consistently with other ASE calculators. - Gromacs calculator updated to work with newer Gromacs. - Fleur calculator updated to work with newer Fleur. - Added ACN, a QM/MM forcefield for acetonitrile. - Improved eigenvalue parsing with Siesta calculator. * Algorithms: - Determine Bravais lattice for any 2D or 3D cell using atoms.cell.get_bravais_lattice(). - Added function to Minkowski reduce a cell. - Improved stability of Niggli reduction algorithm. - Supercell generation using ase.build.make_supercell() now uses a constructive algorithm instead of cutting which was prone to tolerance errors. - Setting an MD velocity distribution now preserves the temperature by default. - Analysis tool for extracting bond lengths and angles from atoms. - Dynamics and structure optimizers can now run as an iterator using the new irun() mechanism: - This makes it easier to execute custom code during runs. The conv variable indicates whether the current iteration meets the convergence criterion, although this behaviour may change in future versions. - The genetic algorithm module ase.ga now has operators for crystal structure prediction. See GA crystal structure prediction. - The genetic algorithm module ase.ga now has operators for crystal structure prediction. See GA crystal structure prediction. - New ase.geometry.dimensionality.analyze_dimensionality() function. See: Dimensionality analysis. - New ase.utils.deltacodesdft.delta() function: Calculates the difference between two DFT equation-of-states. See the new Calculating Delta-values tutorial. - Holonomic FixLinearTriatomic for QM/MM calculations. * I/O: - Database supports user defined tables - Preliminary Formula type added. Collects all formula manipulation functionality in one place. - Support for reading and writing DL_POLY format. - Support for reading CP2K DCD format. - Support for EON .con files with multiple images. - Support for writing Materials Studio xtd format. - Improved JSON support. Command line tool tools like ase band-structure and ase reciprocal now work with JSON representations of band structures and paths. - Support reading CIF files through the Pycodcif library. This can be useful for CIF features that are not supported by the internal CIF parser. - MySQL and MariaDB are supported as database backend - Support for writing isosurface information to POV format with ase.io.pov.add_isosurface_to_pov() * GUI: - Quickinfo dialog automatically updates when switching image. - Display information about custom arrays on Atoms objects; allow colouring by custom arrays. - Improved color scales.
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