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CHANGES.txt
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v0.2.4, 2021-06-29
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- Added new module named wannier, which can deal with the calculations related with the Wannier functions.
- Added new feature in plotting the orbital projected band structure (fat band). The summed projected orbitals can be plotted, e.g. p_x+p_y. The fatband input file can also be generated automatically. seaborn package is also used to incoporate more colors. The efficiency in plotting band structure is improved.
- Optimized the codes in pms module.
- Added new feature in reading density of states, the non-collinear case is condidered.
- Added new function of splitting the chemical formula.
- Fixed some bugs in writing the Direct coordinates. The Direct coordinate is coerced to values in the range of [0, 1)
- Fixed some bugs in exfoliating 2D materials: fixed the bugs in exfoliation function in vasp_build. Other bugs are also fixed in the align, build_vacuum_layer, orientation functions.
- Enabled the ability of performing shear deformation in the vasp_build.transform function.
- Optimized the codes in writing the log file. The package is also be added in the log file.
v0.2.3, 2021-04-20
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- Added some new features in the vasp_build module. The conventional_cell function can be used to get conventional cells (In the future, this function will be more robust in converting conventional cells)
- Added some new feature features in the external_program module. It is allowed to retrieve the original data of the band structures.
- Added some new outputs in the task summary(e.g. whether the NELM or NSW has been reached and add a parallel version of this function).
- Fixed some bugs in the vasp_build module, making it more robust in exfoliating 2D materials.
- Fixed some bugs in the task_manager module and the vasp_plot module (e.g plot_bs function)
v0.2.2, 2021-01-16
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- Added new features in the vasp_build module (e.g. exfoliation (2D), make supercell, transformation (rotation + translation), reorientation, adding vacuum layer).
- Automatically write POTCAR according to the recommended POTCAR from the VASP manual.
- Conversion between VASP fractional and Cartesian coordinates.
- Fixed some bugs of pms module.
- Added function of "external_program" that can interact with external programs.
v0.2.1, 2020-12-09
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- Added new features in the vasp_plot module (e.g. plot band structure and fat band).
- Added new features in the vasp_read module (e.g. read KPOINTS, EIGENVAl, PROCAR).
- Added new function of pms (project management system), which includes project_manager and task_manager. This is the prototype of automatic project and job management.
- Added new feature of writing task summary for a specific task.
- Fixed some bugs in the vasp_plot module.
- Removed some test examples.
v0.2.0, 2020-02-10
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- Added new features in the vasp_plot module (e.g. Lorentzian broadening of the DOS curve).
- Added new features for common neighbor analysis in the vasp module.
- Added feature of labeling atom with their atom properties in the vasp_plot module.
- Fixed some bugs in the vasp_plot module (e.g. the MatplotlibDeprecationWarning caused by fig_dos.add_subplot())
- Enable the conversion of DVM interatomic energy results to a .tex LaTeX file.
- Added frozeninfo of some transition elements in the DVM module.
- Added new tests files under the pytest framework.
- Rewrote the GUI program using PyQt5.
- Added versioning info to the matsdp.log file.
- Fixed bugs in opening empty files.
v0.1.9, 2019-11-20
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- Added the function of checking the job finished status in the vasp and the dvm module.
- Fixed some bugs in building multiple DVM jobs function in the dvm module.
v0.1.8, 2019-11-20
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- The v0.1.7 was removed and unable to be uploaded because of the version naming problem in PyPI (Only allow to upload the same version once without minor modification).
- Some changes in the dvm module.
v0.1.6, 2019-11-10
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- The dvm module is added
- The information of the interatomic energy can be extracted and the DVM input files can be written.
v0.1.5, 2019-11-06
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- The dvm module is removed.
- The function of atom selection is added to the vasp_build module, which allowes the users to build the dvm model and automatically generate the *.incar file of the DVM program.
v0.1.4, 2019-11-06
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- The dvm module is added, which allows the users to build the dvm model by atom selection from the POSCAR file and automatically generate the *.incar file.
v0.1.3, 2019-10-31
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- The format of the *.subst file format has been changed.
- Users can directly run the log file to get the previous results.
v0.1.2, 2019-09-22
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- Color mapping of atom properties in the vasp module.
- Simple common neighbor analysis in the vasp module.
v0.1.1, 2019-09-12
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- First release.