ase merge requestshttps://staging.gitlab.com/ase/ase/-/merge_requests2016-12-07T12:51:37Zhttps://staging.gitlab.com/ase/ase/-/merge_requests/373WIP: hide search words2016-12-07T12:51:37Zusername-removed-406082WIP: hide search wordshttps://staging.gitlab.com/ase/ase/-/merge_requests/364WIP: lammpslib.py2017-04-27T13:51:51Zusername-removed-261087WIP: lammpslib.pylammpslib.py provides a Calculator interface to LAMMPS via it's bundled Python interface.
Interpretations of the licences previously prevented the code being distributed with ase, however this has now been resolved in Issue #37
This i...lammpslib.py provides a Calculator interface to LAMMPS via it's bundled Python interface.
Interpretations of the licences previously prevented the code being distributed with ase, however this has now been resolved in Issue #37
This is a modified version that was developed as part of https://github.com/libAtoms/pymatnest and has extended functionality, including bonds.
TODO: add tests
TODO: make code functional with Python 2.6, 2.7 and 3.xhttps://staging.gitlab.com/ase/ase/-/merge_requests/362Symmetric surface2017-06-08T17:40:18Zusername-removed-265993Symmetric surfaceFirst attempt at a merge request to ase.
Enhancement to add adsorbates to slab symmetrically.First attempt at a merge request to ase.
Enhancement to add adsorbates to slab symmetrically.https://staging.gitlab.com/ase/ase/-/merge_requests/337WIP: Added I-V curve function to tansport module2016-12-02T15:12:10Zusername-removed-837831WIP: Added I-V curve function to tansport moduleAdded a function to calculators.py which gives the current as a function of the bias for the transport module of ASE. I am not quite sure, if I worked out the units correctly though and would appreciate some help with this.Added a function to calculators.py which gives the current as a function of the bias for the transport module of ASE. I am not quite sure, if I worked out the units correctly though and would appreciate some help with this.username-removed-406082username-removed-406082https://staging.gitlab.com/ase/ase/-/merge_requests/330WIP: Implement band structure functionality in CP2K2017-03-06T23:52:26Zusername-removed-249965WIP: Implement band structure functionality in CP2KCP2K supports band structure calculations using the CP2K_INPUT/FORCE_EVAL/DFT/KPOINTS/BAND_STRUCTURE. I have added some bare minimum functionality to expose this to the CP2K calculator. Some internal cleanup is needed before this can be ...CP2K supports band structure calculations using the CP2K_INPUT/FORCE_EVAL/DFT/KPOINTS/BAND_STRUCTURE. I have added some bare minimum functionality to expose this to the CP2K calculator. Some internal cleanup is needed before this can be merged.https://staging.gitlab.com/ase/ase/-/merge_requests/300ENH: Atoms.get_spacegroup() method which determines the spacegroup from the A...2017-05-30T15:18:51Zusername-removed-646258ENH: Atoms.get_spacegroup() method which determines the spacegroup from the Atoms.positionsAdd a get_spacegroup method to Atoms, in a way similar to pyspglib.
Methodology: Test space groups from highest to lowest symmetry, and return the first match which keeps the cell unaffected by applying symmetry operators.
Merge requ...Add a get_spacegroup method to Atoms, in a way similar to pyspglib.
Methodology: Test space groups from highest to lowest symmetry, and return the first match which keeps the cell unaffected by applying symmetry operators.
Merge request from a cleaned (recent) repo which has testing pipeline OK.
This is a re-submission after a few failures. Sorry for that. ;-)
Emmanuel.https://staging.gitlab.com/ase/ase/-/merge_requests/259ENH: added a read function for VASP's hessian2016-09-13T14:33:41Zusername-removed-478503ENH: added a read function for VASP's hessianA reader function for the VASP hessian.A reader function for the VASP hessian.username-removed-249965username-removed-249965https://staging.gitlab.com/ase/ase/-/merge_requests/135WIP: Connectivity diagram2017-03-07T12:59:31Zusername-removed-284116WIP: Connectivity diagramENH connectivity plotting
This adds a module utils/connectivities.py for easy listing and plotting of connectivities. It also adds a tools menuitem in the gui for plotting of connectivity diagrams.
The connectivities module works f...ENH connectivity plotting
This adds a module utils/connectivities.py for easy listing and plotting of connectivities. It also adds a tools menuitem in the gui for plotting of connectivity diagrams.
The connectivities module works fine, but would benefit from some cleanup. Especially would it be nice to use covertree.py for finding nearest neighbours, which make the search for nearest neighbours much faster for large systems.username-removed-284116username-removed-284116