abinit/abipy issues and pull requests

#291 - phonon resolved luminescent Lineshape

Pull Request - State: closed - Opened by jbouquiaux about 1 month ago - 1 comment

#290 - Monty type error

Issue - State: open - Opened by TraceBivens about 1 month ago

#289 - Bump pymatgen from 2023.7.17 to 2024.2.20

Pull Request - State: open - Opened by dependabot[bot] 4 months ago
Labels: dependencies

#288 - Compatibility with pymatgen

Issue - State: open - Opened by Konjkov 5 months ago

#287 - Import optimisation

Pull Request - State: closed - Opened by SurgeArrester 5 months ago - 1 comment

#286 - Add import pytest in some files in integration_tests

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

#285 - Skip some tests in integration_tests

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

#284 - Backwards compatibility for deprecated pymatgen.core.units.Memory.from_string

Pull Request - State: closed - Opened by SurgeArrester 5 months ago - 1 comment

#283 - Various fixes and modifs for atomate2 development

Pull Request - State: closed - Opened by VicTrqt 6 months ago - 1 comment

#282 - Embedding ifc

Pull Request - State: closed - Opened by jbouquiaux 6 months ago - 1 comment

#281 - EventReport.stat file not found error handling

Pull Request - State: closed - Opened by gbrunin 7 months ago - 1 comment

#280 - LRUJ plot

Pull Request - State: closed - Opened by lmacenul 7 months ago - 1 comment

#279 - Local manager does not limit the number of running tasks

Issue - State: open - Opened by RaphaelRobidas 7 months ago

#278 - Abiypy electron ebands.py part problem

Issue - State: open - Opened by Sushiki-suda 7 months ago

#277 - Removed bugs in `abipy.panels.core.ply()` function

Pull Request - State: closed - Opened by SurgeArrester 7 months ago - 1 comment

#276 - Fix for plot functions in eph/rta.py

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

#275 - Delay imports of `Poscar` and `Chgcar` of `pymatgen.io.vasp.outputs`

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

#274 - module 'pymatgen.io.abinit.netcdf' has no attribute 'ETSF_Reader'

Issue - State: open - Opened by abdelghany0 9 months ago - 3 comments

#273 - Lumi work delta scf

Pull Request - State: closed - Opened by jbouquiaux 10 months ago

#272 - testing new algorithm + testing some changes

Pull Request - State: closed - Opened by arsalan-akhtar 10 months ago

#271 - fix conversion from pmg phonon bs

Pull Request - State: closed - Opened by gpetretto 10 months ago

#270 - fix qha

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

#269 - Reintroduce Python 3.8 support

Pull Request - State: closed - Opened by mbercx 11 months ago - 2 comments

#268 - Reintroduce support for Python 3.8?

Issue - State: closed - Opened by mbercx 11 months ago

#267 - Fix `AbinitTimerParseError` import

Pull Request - State: closed - Opened by mbercx 11 months ago - 7 comments

#266 - Import from `typing` instead `pymatgen.util.typing`

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

#265 - 🐛 `NameError`: name 'TYPE_CHECKING' is not defined

Issue - State: closed - Opened by mbercx 11 months ago

#264 - Replace `monty.os.path.which` with `shutil.which`

Pull Request - State: closed - Opened by mbercx 11 months ago - 2 comments

#263 - `which` has been removed from `monty.os.path`

Issue - State: closed - Opened by mbercx 11 months ago - 1 comment

#262 - ImportError when using abicheck.py with abipy and pymatgen

Issue - State: closed - Opened by emayMTK 12 months ago - 1 comment

#261 - pinning the pymatgen version?

Issue - State: closed - Opened by unkcpz 12 months ago - 3 comments

#260 - pydantic 2.0: `BaseSettings` has been moved to the `pydantic-settings` package.

Issue - State: open - Opened by marcodigennaro 12 months ago

#259 - NLCoefFlow

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

#258 - Incompatible with recent `pymatgen`

Issue - State: open - Opened by sphuber over 1 year ago - 5 comments

#257 - Incompatible with `numpy>=1.24.0`

Issue - State: open - Opened by sphuber over 1 year ago

#256 - add option to convert from phonopy yaml file to ddb

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

#255 - Private reporting of a potential security vulnerability

Issue - State: closed - Opened by Sim4n6 over 1 year ago - 1 comment

#254 - error in import abilib

Issue - State: open - Opened by rajeshatiitm almost 2 years ago - 7 comments

#253 - Fix SlotPickleMixin import error

Pull Request - State: closed - Opened by BertJorissen almost 2 years ago - 1 comment

#252 - python3.6.2 package not found error

Issue - State: open - Opened by Charxil almost 2 years ago

#251 - Erroneous energy conversion?

Issue - State: open - Opened by m-schwendt almost 2 years ago

#250 - Added get_differences method for AbinitInputFile objects.

Pull Request - State: closed - Opened by davidwaroquiers about 2 years ago - 1 comment

#249 - Gw factory functions

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

#248 - refactor nscf factories

Pull Request - State: closed - Opened by gpetretto about 2 years ago - 1 comment

#247 - Ion ioncell relax input refactoring

Pull Request - State: closed - Opened by davidwaroquiers about 2 years ago - 2 comments

#246 - Update of ion_ioncell_relax_input unit test

Pull Request - State: closed - Opened by davidwaroquiers about 2 years ago - 3 comments

#245 - Schedular error

Issue - State: open - Opened by Bloop10 about 2 years ago

#244 - pytmatgen structure not abipy?

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

#243 - Simplify the e-ph plotting script

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

#242 - Advanced script for plotting e-ph mobility results

Pull Request - State: closed - Opened by gbrunin about 2 years ago - 1 comment

#241 - automatic input generation without files file

Pull Request - State: closed - Opened by gpetretto over 2 years ago - 1 comment

#240 - Some NLO stuff

Pull Request - State: closed - Opened by gbrunin over 2 years ago - 1 comment

#239 - abistruct.py for eBAND

Issue - State: closed - Opened by namelessenko over 2 years ago - 8 comments

#238 - bugfix

Pull Request - State: closed - Opened by gpetretto almost 3 years ago

#237 - Possible bug in abipy.dfpt.converters

Issue - State: closed - Opened by akentphonon almost 3 years ago - 1 comment

#236 - PhononWork -> generating too many DFPT calculations

Issue - State: open - Opened by cpashartis almost 3 years ago - 5 comments

#235 - PackagesNotFoundError: The following packages are not available from current channels:

Issue - State: closed - Opened by BilalHasan125 almost 3 years ago - 3 comments

#234 - Plotly functions for ElectronDosPlotter and PhononDosPlotter

Pull Request - State: closed - Opened by heniar almost 3 years ago - 1 comment

#233 - Why abistruct.py generate cell with acell 1.0 1.0 1.0?

Issue - State: closed - Opened by namelessenko almost 3 years ago - 2 comments

#232 - ElectronBands.from_mpid fails with spin-polarized system

Issue - State: closed - Opened by savya10 almost 3 years ago - 2 comments

#231 - Small update on eph mobility

Pull Request - State: closed - Opened by gbrunin almost 3 years ago - 1 comment

#230 - "NoneType object is not subscriptable" error when trying to plot a band structure

Issue - State: open - Opened by RemiLacroix-IDRIS almost 3 years ago - 4 comments

#229 - combiplotly and gridplotly for ElectronBands plotter

Pull Request - State: closed - Opened by heniar almost 3 years ago - 1 comment

#228 - plotly for FatBandsFile

Pull Request - State: closed - Opened by heniar about 3 years ago - 1 comment

#227 - Cumulant expansion post-processing

Pull Request - State: closed - Opened by joaocarloscabreu about 3 years ago - 1 comment

#226 - Cumulant expansion

Pull Request - State: closed - Opened by joaocarloscabreu about 3 years ago - 1 comment

#225 - add HistFile.plotly and PhononBands.plotly_fatbands

Pull Request - State: closed - Opened by heniar about 3 years ago - 1 comment

#224 - Generate Phonopy object along with phonon band structure

Pull Request - State: closed - Opened by gpetretto about 3 years ago - 1 comment

#223 - Problems with newer versions of pymatgen

Issue - State: closed - Opened by TheIdealis about 3 years ago - 2 comments

#222 - plotly for ElectronDos and eband.plotly_with_edos

Pull Request - State: closed - Opened by heniar about 3 years ago - 1 comment

#221 - Added workflow for e-ph computations of the mobility in semiconductors

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

#220 - add SoundVelocity.plotly and DielectricTensorGenerator.plotly

Pull Request - State: closed - Opened by heniar about 3 years ago - 1 comment

#219 - add phdos.plotly_pjdos_type and eband.plotly

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

#218 - Where can i find WFK.nc?

Issue - State: closed - Opened by ghost about 3 years ago - 2 comments

#217 - ValueError: Kpoint weights should sum up to one while sum_weights is 0.000

Issue - State: closed - Opened by ghost about 3 years ago - 1 comment

#216 - Hotfix : @Structure Dependency

Pull Request - State: closed - Opened by Olivier7017 about 3 years ago - 2 comments

#215 - Add PhononBandsPlotter.combiplotly

Pull Request - State: closed - Opened by heniar about 3 years ago - 1 comment

#214 - Add plotly version plot functions

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

#213 - Add ploty version plot functions

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

#212 - Add ploty version of several plot functions

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

#211 - bugfix and updates

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

#210 - New version of ConducWork

Pull Request - State: closed - Opened by Olivier7017 over 3 years ago - 2 comments

#209 - Quick fix for loading the package

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

#208 - plot distances from qpt in ph BS

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

#207 - fix bug in sound velocity

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

#206 - fix unit factor

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

#205 - [WIP] Converters for ddb

Pull Request - State: closed - Opened by gpetretto over 3 years ago - 1 comment

#204 - Quick fix for loading output files where the cell is non-primitive

Pull Request - State: closed - Opened by fekad over 3 years ago - 1 comment

#203 - abiopen fails when chkprim = 0 defined in the input

Issue - State: closed - Opened by fekad over 3 years ago

#202 - small updates for DdbFile

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

#201 - fix bug in acoustic_index

Pull Request - State: closed - Opened by gpetretto about 4 years ago

#200 - Update README.rst

Pull Request - State: closed - Opened by weishanlee about 4 years ago - 1 comment

#199 - Error when trying to run abiopen.py

Issue - State: closed - Opened by ssh77 about 4 years ago - 2 comments

#198 - longitudinal fraction and magnetization

Pull Request - State: closed - Opened by gpetretto about 4 years ago

#197 - Parse error for abinit build options

Issue - State: closed - Opened by antoine-levitt about 4 years ago - 5 comments

#196 - abinit: error while loading shared libraries: libnetcdf.so.15

Issue - State: closed - Opened by ylx1116 over 4 years ago - 1 comment

#195 - fix target_dilatmx in relax workflow

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

#194 - fix dfpt anaddb input

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

#193 - Test

Pull Request - State: closed - Opened by Olivier7017 over 4 years ago

#192 - Adding ConducWork for Flow

Pull Request - State: closed - Opened by Olivier7017 over 4 years ago - 3 comments

GitHub / abinit/abipy issues and pull requests