abipy

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I create conda environment using `conda create -n testenv python=3.6.2`. I got the following error. May I know how can I solve the issue? ``` PackagesNotFoundError: The following packages are...

Charxil

There might be an error in the conversion of units in "def read_denpot" (at line 1172 in abipy/core/fields.py): "fact = pmgu.Ha_to_eV / pmgu.bohr_to_angstrom ** 3" converts units as if the...

m-schwendt

Hi, I'm VERY new abipy but I need to do the flow work for a project. I keep getting the error: Using scheduler v>= 3.0.0 And thus I think that...

Bloop10

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

5

Hello, One of our users is trying to plot a band structure using Abipy: ```python from abipy.abilab import abiopen import abipy.data as abidata filename="big_GSR.nc" with abiopen(filename) as ncfile: ebands =...

RemiLacroix-IDRIS

PhononWork -> generating too many DFPT calculations

5

Hello, Is anyone familiar with the PhononWork calculations? From what I understand, and from what I could decipher from the code, there seems to be an issue with generating the...

cpashartis

how can i get a picture on centos.Or structure.plot to a file. thank you

QinboZhao

Does abipy have a discussion forum or mailing list, where ideas can be exchanged, and/or questions can be asked and answered? I specifically have two questions: - Is there a...

fhssn1

Why no input file template for structure optimization？

2

Dear developers, I am new to abipy and try to use this tool to do high-throughput computation. I have downloaded a lot cif files from ICSD to prepare the input...

pincher-chen

error in import abilib

7

Dear abipy developer, I am using ubuntu 18.04 and abinit9. After installation using conda and running this command "from abipy import abilab" I get the falling error: **************************************************************************************** ImportError Traceback...

rajeshatiitm

Bumps [pymatgen](https://github.com/materialsproject/pymatgen) from 2023.7.17 to 2024.2.20. Release notes Sourced from pymatgen's releases. v2024.2.20 What's Changed This release addresses an important security issue that might affect some users of pymatgen who...

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