vasp-dev/py4vasp issues and pull requests

#162 - Structure does not send the right elements list

Pull Request - State: open - Opened by sudarshanv01 22 days ago

#161 - Bump requests from 2.31.0 to 2.32.2

Pull Request - State: closed - Opened by dependabot[bot] 24 days ago
Labels: dependencies

#160 - Bump tornado from 6.4 to 6.4.1

Pull Request - State: closed - Opened by dependabot[bot] 24 days ago
Labels: dependencies

#159 - Feat: input files in calculation module

Pull Request - State: closed - Opened by martin-schlipf about 1 month ago

#158 - STM settings as warg to the to_stm method of the PartialCharge class

Pull Request - State: open - Opened by MichaelWolloch about 1 month ago

#157 - feat: support Python3.12

Pull Request - State: closed - Opened by martin-schlipf about 2 months ago

#156 - ci: update actions and Python version

Pull Request - State: closed - Opened by martin-schlipf about 2 months ago

#155 - Implement Contour plots

Issue - State: closed - Opened by martin-schlipf 2 months ago - 1 comment

#154 - Improve to_converged

Pull Request - State: closed - Opened by sudarshanv01 2 months ago

#153 - Small README update

Pull Request - State: closed - Opened by Shibu778 2 months ago - 1 comment

#152 - Bump idna from 3.6 to 3.7

Pull Request - State: closed - Opened by dependabot[bot] 3 months ago
Labels: dependencies

#151 - Error while doing poetry run pytest

Issue - State: closed - Opened by Shibu778 3 months ago - 3 comments

#150 - update readme

Pull Request - State: closed - Opened by Shibu778 3 months ago - 2 comments

#149 - Bump black from 23.3.0 to 24.3.0 in /core

Pull Request - State: closed - Opened by dependabot[bot] 3 months ago
Labels: dependencies

#148 - Bump black from 23.3.0 to 24.3.0

Pull Request - State: closed - Opened by dependabot[bot] 3 months ago
Labels: dependencies

#147 - Bump pillow from 10.2.0 to 10.3.0

Pull Request - State: closed - Opened by dependabot[bot] 3 months ago
Labels: dependencies

#146 - Implement contour and quiver plots for densities

Pull Request - State: closed - Opened by martin-schlipf 3 months ago - 1 comment

#145 - Prepare for release of version 0.9

Pull Request - State: closed - Opened by martin-schlipf 3 months ago

#144 - Partial charges and stm

Pull Request - State: closed - Opened by MichaelWolloch 4 months ago

#143 - structure plot function not work

Issue - State: open - Opened by tuheihei 4 months ago - 5 comments

#142 - Feat: clearer separation of View logic some refinement code

Pull Request - State: closed - Opened by martin-schlipf 4 months ago

#141 - Update pyproject.toml - add mdtraj dependency

Pull Request - State: closed - Opened by janpriessnitz 4 months ago - 2 comments

#140 - Doc: fix typo

Pull Request - State: closed - Opened by martin-schlipf 5 months ago

#139 - Rename data package to calculation

Pull Request - State: closed - Opened by martin-schlipf 5 months ago

#138 - Fixes to Potential and Scale

Pull Request - State: closed - Opened by sudarshanv01 5 months ago

#137 - Bump pillow from 10.0.1 to 10.2.0

Pull Request - State: closed - Opened by dependabot[bot] 5 months ago
Labels: dependencies

#136 - Feat: Add OSZICAR information to HDF5

Pull Request - State: closed - Opened by sudarshanv01 5 months ago

#135 - Bump jinja2 from 3.1.2 to 3.1.3

Pull Request - State: closed - Opened by dependabot[bot] 6 months ago
Labels: dependencies

#134 - Bump fonttools from 4.40.0 to 4.43.0

Pull Request - State: closed - Opened by dependabot[bot] 6 months ago
Labels: dependencies

#133 - Decide on Fermi energy for DOS and Band

Issue - State: open - Opened by martin-schlipf 6 months ago

#132 - OSZICAR data in the HDF5 file and access to it with py4vasp

Issue - State: closed - Opened by martin-schlipf 6 months ago

#131 - Check if the calculation converged (both electronic and ionic convergence)

Issue - State: open - Opened by martin-schlipf 6 months ago

#130 - Revisit index of dataframe for Band

Issue - State: open - Opened by martin-schlipf 6 months ago

#129 - Set a default height for the graph, expose width and height to the user

Issue - State: open - Opened by martin-schlipf 6 months ago

#128 - Rewrite of the viewer logic

Issue - State: closed - Opened by martin-schlipf 6 months ago

#127 - Clean API and update documentation

Issue - State: open - Opened by martin-schlipf 6 months ago

#126 - Change behaviour of bool and complex in VaspData

Issue - State: open - Opened by martin-schlipf 6 months ago

#125 - Check read() for consistency

Issue - State: open - Opened by martin-schlipf 6 months ago - 1 comment

#124 - Error in importing MLFFErrorAnalysis from py4vasp

Issue - State: open - Opened by ParasPatel87 6 months ago - 1 comment

#123 - fix: plotting of potential

Pull Request - State: closed - Opened by martin-schlipf 6 months ago

#122 - Orbital moments does not have s component

Issue - State: open - Opened by martin-schlipf 6 months ago

#121 - Format numbers in plots

Pull Request - State: closed - Opened by martin-schlipf 7 months ago

#120 - Plotting ncl densities

Pull Request - State: closed - Opened by mt-huebsch 7 months ago

#118 - Update dependencies

Pull Request - State: closed - Opened by martin-schlipf 7 months ago

#117 - Bump urllib3 from 2.0.6 to 2.0.7

Pull Request - State: closed - Opened by dependabot[bot] 7 months ago
Labels: dependencies

#116 - Fix for schema for potential

Pull Request - State: closed - Opened by sudarshanv01 9 months ago

#115 - Bump pillow from 9.5.0 to 10.0.1

Pull Request - State: closed - Opened by dependabot[bot] 9 months ago
Labels: dependencies

#114 - Workshop fixes

Pull Request - State: closed - Opened by sudarshanv01 9 months ago - 1 comment

#113 - Bump urllib3 from 2.0.5 to 2.0.6

Pull Request - State: closed - Opened by dependabot[bot] 9 months ago
Labels: dependencies

#112 - prerelease: update version number for workshop

Pull Request - State: closed - Opened by martin-schlipf 9 months ago

#111 - Fix: make cell and structure backwards compatible

Pull Request - State: closed - Opened by martin-schlipf 9 months ago

#110 - feat: implement reading of the potential

Pull Request - State: closed - Opened by martin-schlipf 9 months ago

#109 - fix: potential issues with version numbers and dataloading

Pull Request - State: closed - Opened by sudarshanv01 10 months ago - 1 comment

#108 - feat: create direct interface to force-field error analysis

Pull Request - State: closed - Opened by martin-schlipf 10 months ago

#107 - Update dependencies due to security warning

Pull Request - State: closed - Opened by martin-schlipf 10 months ago

#106 - Provide additional functionality to deal with structures in py4vasp

Pull Request - State: closed - Opened by martin-schlipf 10 months ago

#105 - Add pre-commit files

Pull Request - State: closed - Opened by sudarshanv01 11 months ago

#104 - Fix development dependencies

Pull Request - State: closed - Opened by sudarshanv01 11 months ago

#103 - Add to_csv and to_frame

Pull Request - State: closed - Opened by sudarshanv01 11 months ago

#102 - Ci: update github workflows

Pull Request - State: closed - Opened by martin-schlipf 12 months ago

#101 - Add docstring to internal_strain.to_dict

Pull Request - State: closed - Opened by martin-schlipf 12 months ago

#100 - Fix schema to limit access

Pull Request - State: closed - Opened by martin-schlipf 12 months ago

#99 - Schema should not be modifiable

Issue - State: closed - Opened by martin-schlipf about 1 year ago

#98 - Access bandgap of VASP

Pull Request - State: closed - Opened by martin-schlipf about 1 year ago

#97 - Orbital moments

Pull Request - State: closed - Opened by martin-schlipf about 1 year ago

#96 - Implement minimal py4vasp-core package

Pull Request - State: closed - Opened by martin-schlipf about 1 year ago

#95 - Fix creating Structure.from_POSCAR

Pull Request - State: closed - Opened by martin-schlipf about 1 year ago

#94 - Close stale issues

Pull Request - State: closed - Opened by martin-schlipf about 1 year ago

#93 - Allow addition and subtraction in selection strings

Pull Request - State: closed - Opened by martin-schlipf about 1 year ago

#92 - Style of DOS curves

Issue - State: closed - Opened by billcsu about 1 year ago - 3 comments
Labels: stale

#91 - Why is there no magnetism

Issue - State: closed - Opened by billcsu about 1 year ago - 3 comments
Labels: stale

#90 - Function of integration of DOS

Issue - State: closed - Opened by billcsu about 1 year ago - 5 comments
Labels: stale

#89 - search help about py4vasp on Mac jupyter

Issue - State: closed - Opened by billcsu about 1 year ago - 5 comments
Labels: stale

#88 - Limit ipython version to keep compatibility for Python 3.8

Pull Request - State: closed - Opened by martin-schlipf about 1 year ago

#87 - Projector selections

Pull Request - State: closed - Opened by martin-schlipf about 1 year ago

#86 - Fix density

Pull Request - State: closed - Opened by martin-schlipf about 1 year ago

#85 - Supercell magnetism

Pull Request - State: closed - Opened by martin-schlipf about 1 year ago

#84 - Remove dead code

Pull Request - State: closed - Opened by martin-schlipf about 1 year ago