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py4vasp.0.11.2

06 Mar 12:51
@martin-schlipf martin-schlipf
v0.11.2
6e5f421
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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.

In addition, py4vasp provides utility scripts to assist with common workflows in VASP:

  • py4vasp - You can use this tool to convert a structure to lammps format.
  • 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

New Contributors

Full Changelog: v0.10.0...v0.11.2

Contributors

alexeytal, martin-schlipf, and MLovetroy
Assets 2
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py4vasp.0.11.1

06 Mar 11:22
@martin-schlipf martin-schlipf
v0.11.1
6c22d0a
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py4vasp.0.11.1

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.

In addition, py4vasp provides utility scripts to assist with common workflows in VASP:

  • py4vasp - You can use this tool to convert a structure to lammps format.
  • 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

New Contributors

Full Changelog: v0.10.0...v0.11.1

Contributors

alexeytal, martin-schlipf, and MLovetroy
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py4vasp.0.11.0

06 Mar 10:56
@martin-schlipf martin-schlipf
v0.11.0
0df1c57
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py4vasp.0.11.0

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.

In addition, py4vasp provides utility scripts to assist with common workflows in VASP:

  • py4vasp - You can use this tool to convert a structure to lammps format.
  • 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

New Contributors

Full Changelog: v0.10.0...v0.11.0

Contributors

alexeytal, martin-schlipf, and MLovetroy
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py4vasp.0.10.4

21 Oct 11:56
@martin-schlipf martin-schlipf
v0.10.4
b88e4df

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py4vasp.0.10.4

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 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

New Contributors

Full Changelog: v0.9.0...v0.10.0

Fixes with respect to py4vasp.0.10

  • fix conflicts with numpy 2
  • fix conflicts with ipython 9
  • fix plotting 5 or more lines simultaneously
  • fix reading potential if total potential is missing

Contributors

martin-schlipf, sudarshanv01, and 2 other contributors
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py4vasp.0.10.2

25 Apr 07:13
@martin-schlipf martin-schlipf
v0.10.2
610982d

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py4vasp.0.10.2

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 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

New Contributors

Full Changelog: v0.9.0...v0.10.0

Fixes with respect to py4vasp.0.10

  • fix conflicts with numpy 2
  • fix conflicts with ipython 9

Contributors

martin-schlipf, sudarshanv01, and 2 other contributors
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py4vasp.0.10.0

20 Dec 15:22
@martin-schlipf martin-schlipf
v0.10.0
c10cb39
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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

New Contributors

Full Changelog: v0.9.0...v0.10.0

Contributors

martin-schlipf, sudarshanv01, and 2 other contributors
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py4vasp.0.9.0

25 Mar 11:26
@martin-schlipf martin-schlipf
v0.9.0
b02d989
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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

New Contributors

Full Changelog: v0.7.4...v0.9.0

Contributors

martin-schlipf, mt-huebsch, and sudarshanv01
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py4vasp.0.7.4

29 Nov 09:44
@martin-schlipf martin-schlipf
v0.7.4
14116a5

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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
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py4vasp.0.8.0

02 Oct 14:28
@martin-schlipf martin-schlipf
v0.8.0
5e95a6c
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py4vasp.0.8.0 Pre-release
Pre-release

This is a release of the code at the time of the Moving ions for the advanced user workshop

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py4vasp.0.7.3

22 Jun 13:30
@martin-schlipf martin-schlipf
v0.7.3
e1cacc6
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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
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