Releases: vasp-dev/py4vasp
py4vasp.0.10.0
py4vasp is a Python interface to extract data from VASP calculations. It is intended mainly to get a quick look at the data and provide the functionality to export it into common formats that can be used by other more sophisticated postprocessing tools. The second domain of application is for people that want to write Python scripts based on the data calculated by VASP. This tool interfaces directly with the new HDF5 file format and thereby avoids parsing issues associated with the XML or OUTCAR files.
For these two groups of users, we provide a different level of access. The simple routines used in the tutorials will read the data from the file directly and then generate the requested plot. For script developers, we provide interfaces to convert the data to Python dictionaries for further processing. If I/O access limits the performance, you can lazily load the data only when needed.
In addition, py4vasp provides utility scripts to assist with common workflows in VASP:
- error-analysis - This script extracts the energies, forces, and stress tensors of a machine-learned force-field calculation and compares them against a reference set of first principles calculations. The errors are returned as data or plot to assess the accuracy of the force field.
What's Changed
- fix: update readme by @Shibu778 in #150, #153
- feat: implement contour and quiver plots for densities by @martin-schlipf in #146
- ci: update actions and Python version by @martin-schlipf in #156
- feat: support Python3.12 by @martin-schlipf in #157
- feat: partial charges and STM images by @MichaelWolloch in #144, #158
- fix: structure uses correct elements list by @sudarshanv01 in #162
- fix: compatiblity with numpy 2 by @martin-schlipf in #177
- BREAKING_CHANGE: input files hidden from public API by @martin-schlipf in #159, #176
- BREAKING_CHANGE: rename OSZICAR to electronic_minimization by @sudarshanv01 in #154, #172
- BREAKING_CHANGE: rename tau to kinetic energy by @sudarshanv01 in #173
New Contributors
- @Shibu778 made their first contribution in #150
- @MichaelWolloch made their first contribution in #144
Full Changelog: v0.9.0...v0.10.0
Contributors
Assets 2
py4vasp.0.9.0
py4vasp is a Python interface to extract data from VASP calculations. It is intended mainly to get a quick look at the data and provide the functionality to export it into common formats that can be used by other more sophisticated postprocessing tools. The second domain of application is for people that want to write Python scripts based on the data calculated by VASP. This tool interfaces directly with the new HDF5 file format and thereby avoids parsing issues associated with the XML or OUTCAR files.
For these two groups of users, we provide a different level of access. The simple routines used in the tutorials will read the data from the file directly and then generate the requested plot. For script developers, we provide interfaces to convert the data to Python dictionaries for further processing. If I/O access limits the performance, you can lazily load the data only when needed.
In addition, py4vasp provides utility scripts to assist with common workflows in VASP:
- error-analysis - This script extracts the energies, forces, and stress tensors of a machine-learned force-field calculation and compares them against a reference set of first principles calculations. The errors are returned as data or plot to assess the accuracy of the force field.
Changes
- feat: allow addition and subtraction in selection strings by @martin-schlipf in #93
- fix: creating Structure.from_POSCAR by @martin-schlipf in #95
- feat: Implement minimal py4vasp-core package by @martin-schlipf in #96
- feat: orbital moments by @martin-schlipf in #97
- fix: limit access to schema by @martin-schlipf in #100
- doc: add docstring to internal_strain.to_dict by @martin-schlipf in #101
- feat: access bandgap of VASP by @martin-schlipf in #98
- feat: add to_csv and to_frame by @sudarshanv01 in #103
- feat: provide additional functionality to deal with structures in py4vasp by @martin-schlipf in #106
- feat: create direct interface to force-field error analysis by @martin-schlipf in #108
- fix: make cell and structure backwards compatible by @martin-schlipf in #111
- feat: implement reading of the potential by @martin-schlipf in #110
- fix: schema for potential by @sudarshanv01 in #116
- fix: plotting of density by @martin-schlipf in #119
- fix: plotting of potential by @martin-schlipf in #123
- feat: plotting ncl densities by @mt-huebsch in #120
- doc: fix typo by @martin-schlipf in #140
- feat: Add OSZICAR information to HDF5 by @sudarshanv01 in #136
- feat: clearer separation of View logic some refinement code by @martin-schlipf in #142
New Contributors
- @sudarshanv01 made their first contribution in #103
- @mt-huebsch made their first contribution in #120
Full Changelog: v0.7.4...v0.9.0
Contributors
Assets 2
py4vasp.0.7.4
py4vasp is a python interface to extract data from VASP calculations. It is intended mainly to get a quick look at the data and provide the functionality to export it into common formats that can be used by other more sophisticated postprocessing tools. The second domain of application is for people that want to write python scripts based on the data calculated by VASP. This tool interfaces directly with the new HDF5 file format and thereby avoids parsing issues associated with the XML or OUTCAR files.
For these two groups of users, we provide a different level of access. The simple routines used in the tutorials will read the data from the file directly and then generate the requested plot. For script developers, we provide an expert interface where the data is lazily loaded as needed with some greater flexibility when the data file is opened and closed.
In addition, py4vasp provides utility scripts to assist with common workflows in VASP:
- error-analysis - This script extracts the energies, forces, and stress tensors of a machine-learned force-field calculation and compares them against a reference set of first principles calculations. The errors are returned as data or plot to assess the accuracy of the force field.
Changes
- New features: pair correlation function, phonon band structure, phonon dos, ion velocities, BSE fatbands, more dielectric functions
- Improve package structure making clearer which modules are private/public.
- Rewrite the low level interface to make it more flexible and allow to collect data from multiple files.
- Fix Topology if the POTCAR contains the same element more than once.
- Refactor common functionality into Mixin classes.
Fixes with respect to py4vasp.0.7
- Make py4vasp compatible with Python 3.11
- Newer version of ipywidgets clash with the nglview package. We tie this dependency to the most recent version that still works until this is fixed in nglview.
- Set upper limit for IPython version to keep compatibility with python=3.8
- Fix a installation conflict with notebook>=7
py4vasp.0.8.0
This is a release of the code at the time of the Moving ions for the advanced user workshop
py4vasp.0.7.3
py4vasp.0.7.3
py4vasp is a python interface to extract data from VASP calculations. It is intended mainly to get a quick look at the data and provide the functionality to export it into common formats that can be used by other more sophisticated postprocessing tools. The second domain of application is for people that want to write python scripts based on the data calculated by VASP. This tool interfaces directly with the new HDF5 file format and thereby avoids parsing issues associated with the XML or OUTCAR files.
For these two groups of users, we provide a different level of access. The simple routines used in the tutorials will read the data from the file directly and then generate the requested plot. For script developers, we provide an expert interface where the data is lazily loaded as needed with some greater flexibility when the data file is opened and closed.
In addition, py4vasp provides utility scripts to assist with common workflows in VASP:
- error-analysis - This script extracts the energies, forces, and stress tensors of a machine-learned force-field calculation and compares them against a reference set of first principles calculations. The errors are returned as data or plot to assess the accuracy of the force field.
Changes
- New features: pair correlation function, phonon band structure, phonon dos, ion velocities, BSE fatbands, more dielectric functions
- Improve package structure making clearer which modules are private/public.
- Rewrite the low level interface to make it more flexible and allow to collect data from multiple files.
- Fix Topology if the POTCAR contains the same element more than once.
- Refactor common functionality into Mixin classes.
Fixes with respect to py4vasp.0.7
- Make py4vasp compatible with Python 3.11
- Newer version of ipywidgets clash with the nglview package. We tie this dependency to the most recent version that still works until this is fixed in nglview.
- Set upper limit for IPython version to keep compatibility with python=3.8
py4vasp.0.7.2
py4vasp.0.7.2
py4vasp is a python interface to extract data from VASP calculations. It is intended mainly to get a quick look at the data and provide the functionality to export it into common formats that can be used by other more sophisticated postprocessing tools. The second domain of application is for people that want to write python scripts based on the data calculated by VASP. This tool interfaces directly with the new HDF5 file format and thereby avoids parsing issues associated with the XML or OUTCAR files.
For these two groups of users, we provide a different level of access. The simple routines used in the tutorials will read the data from the file directly and then generate the requested plot. For script developers, we provide an expert interface where the data is lazily loaded as needed with some greater flexibility when the data file is opened and closed.
In addition, py4vasp provides utility scripts to assist with common workflows in VASP:
- error-analysis - This script extracts the energies, forces, and stress tensors of a machine-learned force-field calculation and compares them against a reference set of first principles calculations. The errors are returned as data or plot to assess the accuracy of the force field.
Changes
- New features: pair correlation function, phonon band structure, phonon dos, ion velocities, BSE fatbands, more dielectric functions
- Improve package structure making clearer which modules are private/public.
- Rewrite the low level interface to make it more flexible and allow to collect data from multiple files.
- Fix Topology if the POTCAR contains the same element more than once.
- Refactor common functionality into Mixin classes.
Fixes with respect to py4vasp.0.7
- Make py4vasp compatible with Python 3.11
- Newer version of ipywidgets clash with the nglview package. We tie this dependency to the most recent version that still works until this is fixed in nglview.
py4vasp.0.7.1
py4vasp.0.7.1
Patch the previous release for Python 3.11.
py4vasp.0.7
py4vasp.0.7
py4vasp is a python interface to extract data from VASP calculations. It is intended mainly to get a quick look at the data and provide the functionality to export it into common formats that can be used by other more sophisticated postprocessing tools. The second domain of application is for people that want to write python scripts based on the data calculated by VASP. This tool interfaces directly with the new HDF5 file format and thereby avoids parsing issues associated with the XML or OUTCAR files.
For these two groups of users, we provide a different level of access. The simple routines used in the tutorials will read the data from the file directly and then generate the requested plot. For script developers, we provide an expert interface where the data is lazily loaded as needed with some greater flexibility when the data file is opened and closed.
In addition, py4vasp provides utility scripts to assist with common workflows in VASP:
- error-analysis - This script extracts the energies, forces, and stress tensors of a machine-learned force-field calculation and compares them against a reference set of first principles calculations. The errors are returned as data or plot to assess the accuracy of the force field.
Changes
- New features: pair correlation function, phonon band structure, phonon dos, ion velocities, BSE fatbands, more dielectric functions
- Improve package structure making clearer which modules are private/public.
- Rewrite the low level interface to make it more flexible and allow to collect data from multiple files.
- Fix Topology if the POTCAR contains the same element more than once.
- Refactor common functionality into Mixin classes.
py4vasp.0.6
This is a release of the code at the time of the Electronic correlation from first principles workshop
py4vasp.0.5.1
Small update on the previous release for the Moving ions with VASP workshop fixing some mistakes discovered during testing.