vasp-dev/py4vasp issues and pull requests

#61 - Create k-point path selection

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

#60 - Update action version

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

#59 - Assorted bug fixes

Pull Request - State: closed - Opened by henriquemiranda almost 2 years ago

#58 - Fixes workshop

Pull Request - State: closed - Opened by martin-schlipf almost 2 years ago

#57 - Updates for the workshop

Pull Request - State: closed - Opened by martin-schlipf almost 2 years ago

#56 - Error analysis

Pull Request - State: closed - Opened by Jonathan271828 almost 2 years ago

#55 - Improve error message for missing quantity and source

Pull Request - State: closed - Opened by martin-schlipf almost 2 years ago

#54 - Ensure every quantity has a default source

Pull Request - State: closed - Opened by martin-schlipf almost 2 years ago

#53 - py4vasp.exceptions.exceptions.FileAccessError when trying to plot phonon_dos

Issue - State: closed - Opened by henriquemiranda almost 2 years ago - 1 comment

#52 - Implement phonon DOS and band structure

Pull Request - State: closed - Opened by martin-schlipf almost 2 years ago

#51 - error analysis dft/mlff, simple subplots added

Pull Request - State: closed - Opened by Jonathan271828 almost 2 years ago

#50 - py4vasp.exceptions.exceptions.FileAccessError:

Issue - State: closed - Opened by ftry almost 2 years ago - 4 comments
Labels: stale

#49 - Conda-forge package

Issue - State: closed - Opened by jan-janssen almost 2 years ago - 4 comments

#48 - Update version of dependencies

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

#47 - Fix default source inconsistency

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

#46 - FileAccessError when reading force constants

Issue - State: closed - Opened by henriquemiranda about 2 years ago

#45 - Refactor interface to raw layer

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

#44 - Intermediate layer

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

#43 - Pair correlation

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

#42 - Redesign low level interface

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

#41 - Wrap all used plotly functionality

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

#40 - mpirun parameters

Issue - State: closed - Opened by ghost about 2 years ago - 1 comment

#39 - Suggestion: An graphical user interface like p4vasp

Issue - State: closed - Opened by Satinelamp over 2 years ago - 19 comments
Labels: stale

#38 - Obtain the data to calculate the irreducible representations of electronic states from the result of VASP.

Issue - State: closed - Opened by hongyi-zhao over 2 years ago - 8 comments
Labels: stale

#37 - Release version 0.4

Pull Request - State: closed - Opened by martin-schlipf over 2 years ago - 3 comments

#36 - Fixes for workshop (#133)

Pull Request - State: closed - Opened by martin-schlipf over 2 years ago

#35 - Bump version number to 0.3

Pull Request - State: closed - Opened by martin-schlipf over 2 years ago

#34 - Align the version with fork in preparation of workshop

Pull Request - State: closed - Opened by martin-schlipf over 2 years ago

#33 - Align with fork

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

#32 - Version for Vasp.6.2

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

#31 - Add updates from fork

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

#30 - Github testing

Pull Request - State: closed - Opened by martin-schlipf over 4 years ago - 1 comment

#29 - Resolve #19

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

#28 - 27 missing tick labels

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

#27 - Ticks missing without labels

Issue - State: closed - Opened by martin-schlipf over 4 years ago
Labels: bug

#26 - Fix for issue #18

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

#25 - Check read() for consistency

Issue - State: closed - Opened by martin-schlipf over 4 years ago - 2 comments

#24 - Resolve #17: close file automatically

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

#23 - Update README for Github

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

#22 - Add basic instructions

Issue - State: closed - Opened by martin-schlipf over 4 years ago

#21 - Create pythonapp.yml

Pull Request - State: closed - Opened by martin-schlipf over 4 years ago - 1 comment

#20 - Testing on Github

Issue - State: closed - Opened by martin-schlipf over 4 years ago
Labels: enhancement

#19 - Bug: when more orbitals are defined then are present

Issue - State: closed - Opened by martin-schlipf over 4 years ago
Labels: bug

#18 - Kpoints file not in line mode crashes band structure

Issue - State: closed - Opened by martin-schlipf over 4 years ago
Labels: bug

#17 - File should have a destructor to automatically close it

Issue - State: closed - Opened by martin-schlipf over 4 years ago

#16 - Output of MD simulation

Issue - State: closed - Opened by martin-schlipf over 4 years ago

#15 - File reads non-array data

Issue - State: closed - Opened by martin-schlipf over 4 years ago

#14 - Missing kpoint labels not working

Issue - State: closed - Opened by martin-schlipf over 4 years ago

#13 - Compatibility with Vasp.6.1

Issue - State: closed - Opened by martin-schlipf over 4 years ago

#12 - Integration tests

Issue - State: closed - Opened by martin-schlipf over 4 years ago - 1 comment

#11 - Type annotations

Issue - State: closed - Opened by martin-schlipf over 4 years ago - 1 comment

#10 - Selection refactoring

Issue - State: closed - Opened by martin-schlipf over 4 years ago

#9 - Fat bands

Issue - State: closed - Opened by martin-schlipf over 4 years ago

#8 - Dos energies read in every read_element call

Issue - State: closed - Opened by martin-schlipf over 4 years ago

#7 - Read from dictionary

Issue - State: closed - Opened by martin-schlipf over 4 years ago

#6 - Raw data formats

Issue - State: closed - Opened by martin-schlipf over 4 years ago - 1 comment

#5 - Plot band structure of VASP calculation

Issue - State: closed - Opened by martin-schlipf over 4 years ago

#4 - Create projected DOS plot/reader

Issue - State: closed - Opened by martin-schlipf over 4 years ago

#3 - Plot of total density of states

Issue - State: closed - Opened by martin-schlipf over 4 years ago

#2 - Badges for pipeline status and code coverage

Issue - State: closed - Opened by martin-schlipf over 4 years ago

#1 - Check code style in CI

Issue - State: closed - Opened by martin-schlipf over 4 years ago

GitHub / vasp-dev/py4vasp issues and pull requests