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aiida-abinit

The AiiDA plugin for ABINIT.

status beta AiiDA >=2.0,<3.0

General information

Install pip install aiida-abinit
Source code https://github.com/sponce24/aiida-abinit
Documentation No documentation provided by the package author.
Contact Samuel Ponce <[email protected]>
Python import import aiida_abinit
Latest version 0.5.0
Released 2023-10-04

Registry checks

E001: Failed to install plugin aiida-abinit<pre>Collecting aiida-abinit Downloading aiida_abinit-0.5.0-py3-none-any.whl.metadata (3.2 kB) Requirement already satisfied: aiida_core~=2.0 in ./.local/lib/python3.10/site-packages (from aiida_core[atomic_tools]~=2.0->aiida-abinit) (2.9.2) Collecting aiida-pseudo~=1.0 (from aiida-abinit) Downloading aiida_pseudo-1.9.0-py3-none-any.whl.metadata (10 kB) Collecting abipy>=0.8.0 (from aiida-abinit) Downloading abipy-1.0.0-py2.py3-none-any.whl.metadata (23 kB) Requirement already satisfied: packaging in /opt/conda/lib/python3.10/site-packages (from aiida-abinit) (26.3) Collecting pymatgen<=v2023.9.10 (from aiida-abinit) Downloading pymatgen-2023.9.10-cp310-cp310-manylinux_2_17_x86_64.manylinux2014_x86_64.whl.metadata (12 kB) Requirement already satisfied: numpy in ./.local/lib/python3.10/site-packages (from aiida-abinit) (2.2.6) Collecting importlib_resources (from aiida-abinit) Downloading importlib_resources-7.1.0-py3-none-any.whl.metadata (4.0 kB) Requirement already satisfied: alembic~=1.8 in ./.local/lib/python3.10/site-packages (from aiida_core~=2.0->aiida_core[atomic_tools]~=2.0->aiida-abinit) (1.19.1) Requirement already satisfied: archive-path~=0.4.2 in ./.local/lib/python3.10/site-packages (from aiida_core~=2.0->aiida_core[atomic_tools]~=2.0->aiida-abinit) (0.4.2) Requirement already satisfied: asyncssh~=2.22.0 in ./.local/lib/python3.10/site-packages (from aiida_core~=2.0->aiida_core[atomic_tools]~=2.0->aiida-abinit) (2.22.0) Requirement already satisfied: circus~=0.19.0 in ./.local/lib/python3.10/site-packages (from aiida_core~=2.0->aiida_core[atomic_tools]~=2.0->aiida-abinit) (0.19.0) Requirement already satisfied: click-spinner~=0.1.8 in ./.local/lib/python3.10/site-packages (from aiida_core~=2.0->aiida_core[atomic_tools]~=2.0->aiida-abinit) (0.1.11) Requirement already satisfied: click<8.3,>=8.1.0 in ./.local/lib/python3.10/site-packages (from aiida_core~=2.0->aiida_core[atomic_tools]~=2.0->aiida-abinit) (8.2.1) Requirement already satisfied: disk-objectstore~=1.5.0 in ./.local/lib/python3.10/site-packages (from aiida_core~=2.0->aiida_core[atomic_tools]~=2.0->aiida-abinit) (1.5.0) Requirement already satisfied: docstring-parser in ./.local/lib/python3.10/site-packages (from aiida_core~=2.0->aiida_core[atomic_tools]~=2.0->aiida-abinit) (0.18.0) Requirement already satisfied: graphviz~=0.19 in ./.local/lib/python3.10/site-packages (from aiida_core~=2.0->aiida_core[atomic_tools]~=2.0->aiida-abinit) (0.21) Requirement already satisfied: importlib-metadata~=6.0 in ./.local/lib/python3.10/site-packages (from aiida_core~=2.0->aiida_core[atomic_tools]~=2.0->aiida-abinit) (6.11.0) Requirement already satisfied: plumpy~=0.26.0 in ./.local/lib/python3.10/site-packages (from aiida_core~=2.0->aiida_core[atomic_tools]~=2.0->aiida-abinit) (0.26.1) Requirement already satisfied: ipython>=7.6 in ./.local/lib/python3.10/site-packages (from aiida_core~=2.0->aiida_core[atomic_tools]~=2.0->aiida-abinit) (8.39.0) Requirement already satisfied: jedi<0.19 in ./.local/lib/python3.10/site-packages (from aiida_core~=2.0->aiida_core[atomic_tools]~=2.0->aiida-abinit) (0.18.2) Requirement already satisfied: jinja2~=3.0 in ./.local/lib/python3.10/site-packages (from aiida_core~=2.0->aiida_core[atomic_tools]~=2.0->aiida-abinit) (3.1.6) Requirement already satisfied: kiwipy~=0.9.0 in ./.local/lib/python3.10/site-packages (from kiwipy[rmq]~=0.9.0->aiida_core~=2.0->aiida_core[atomic_tools]~=2.0->aiida-abinit) (0.9.0) Requirement already satisfied: paramiko~=3.0 in ./.local/lib/python3.10/site-packages (from aiida_core~=2.0->aiida_core[atomic_tools]~=2.0->aiida-abinit) (3.5.1) Requirement already satisfied: pgsu~=0.3.0 in ./.local/lib/python3.10/site-packages (from aiida_core~=2.0->aiida_core[atomic_tools]~=2.0->aiida-abinit) (0.3.0) Requirement already satisfied: psutil~=7.0 in ./.local/lib/python3.10/site-packages (from aiida_core~=2.0->aiida_core[atomic_tools]~=2.0->aiida-abinit) (7.2.2) Requirement already satisfied: psycopg<4,>=3.0.2 in ./.local/lib/python3.10/site-packages (from psycopg[binary]<4,>=3.0.2->aiida_core~=2.0->aiida_core[atomic_tools]~=2.0->aiida-abinit) (3.3.5) Requirement already satisfied: pydantic~=2.12 in ./.local/lib/python3.10/site-packages (from aiida_core~=2.0->aiida_core[atomic_tools]~=2.0->aiida-abinit) (2.13.5) Requirement already satisfied: pytz~=2021.1 in ./.local/lib/python3.10/site-packages (from aiida_core~=2.0->aiida_core[atomic_tools]~=2.0->aiida-abinit) (2021.3) Requirement already satisfied: pyyaml~=6.0 in ./.local/lib/python3.10/site-packages (from aiida_core~=2.0->aiida_core[atomic_tools]~=2.0->aiida-abinit) (6.0.3) Requirement already satisfied: requests~=2.0 in ./.local/lib/python3.10/site-packages (from aiida_core~=2.0->aiida_core[atomic_tools]~=2.0->aiida-abinit) (2.34.2) Requirement already satisfied: sqlalchemy<3,>=2.0.20 in ./.local/lib/python3.10/site-packages (from aiida_core~=2.0->aiida_core[atomic_tools]~=2.0->aiida-abinit) (2.0.52) Requirement already satisfied: tabulate<0.10.0,>=0.9.0 in ./.local/lib/python3.10/site-packages (from aiida_core~=2.0->aiida_core[atomic_tools]~=2.0->aiida-abinit) (0.9.0) Requirement already satisfied: tqdm~=4.45 in ./.local/lib/python3.10/site-packages (from aiida_core~=2.0->aiida_core[atomic_tools]~=2.0->aiida-abinit) (4.70.0) Requirement already satisfied: typing-extensions~=4.13 in ./.local/lib/python3.10/site-packages (from aiida_core~=2.0->aiida_core[atomic_tools]~=2.0->aiida-abinit) (4.16.0) Requirement already satisfied: upf_to_json~=0.9.2 in ./.local/lib/python3.10/site-packages (from aiida_core~=2.0->aiida_core[atomic_tools]~=2.0->aiida-abinit) (0.9.5) Requirement already satisfied: wrapt~=1.11 in ./.local/lib/python3.10/site-packages (from aiida_core~=2.0->aiida_core[atomic_tools]~=2.0->aiida-abinit) (1.17.3) Collecting PyCifRW~=4.4 (from aiida_core[atomic_tools]~=2.0->aiida-abinit) Downloading PyCifRW-4.4.6.tar.gz (1.1 MB) ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ 1.1/1.1 MB 1.9 MB/s 0:00:00 Installing build dependencies: started Installing build dependencies: finished with status 'done' Getting requirements to build wheel: started Getting requirements to build wheel: finished with status 'done' Preparing metadata (pyproject.toml): started Preparing metadata (pyproject.toml): finished with status 'done' Collecting ase~=3.21 (from aiida_core[atomic_tools]~=2.0->aiida-abinit) Downloading ase-3.29.0-py3-none-any.whl.metadata (4.4 kB) Collecting matplotlib>=3.3.4,~=3.3 (from aiida_core[atomic_tools]~=2.0->aiida-abinit) Downloading matplotlib-3.10.9-cp310-cp310-manylinux2014_x86_64.manylinux_2_17_x86_64.whl.metadata (52 kB) INFO: pip is looking at multiple versions of aiida-core[atomic-tools] to determine which version is compatible with other requirements. This could take a while. Collecting aiida-abinit Downloading aiida_abinit-0.4.0-py3-none-any.whl.metadata (3.2 kB) INFO: pip is looking at multiple versions of aiida-abinit to determine which version is compatible with other requirements. This could take a while. Downloading aiida_abinit-0.3.0-py3-none-any.whl.metadata (3.1 kB) Collecting aiida_core~=2.0 (from aiida_core[atomic_tools]~=2.0->aiida-abinit) Downloading aiida_core-2.9.2-py3-none-any.whl.metadata (12 kB) ERROR: Cannot install aiida-abinit==0.3.0 and aiida-abinit==0.4.0 because these package versions have conflicting dependencies. The conflict is caused by: aiida-abinit 0.4.0 depends on aiida_core<3.0.0 and ~=1.6.3 aiida-abinit 0.3.0 depends on aiida-core<=2.0.0 and ~=1.6.3 The user requested (constraint) aiida-core==2.9.2 Additionally, some packages in these conflicts have no matching distributions available for your environment: aiida-core To fix this you could try to: 1. loosen the range of package versions you've specified 2. remove package versions to allow pip to attempt to solve the dependency conflict ERROR: ResolutionImpossible: for help visit https://pip.pypa.io/en/latest/topics/dependency-resolution/#dealing-with-dependency-conflicts </pre>
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Plugins provided

Calculations 1 Parsers 1 Workflows 1

Entry points

CalcJobs and calculation functions aiida.calculations

  • abinit

    aiida_abinit.calculations:AbinitCalculation
CalcJob parsers aiida.parsers

  • abinit

    aiida_abinit.parsers:AbinitParser
WorkChains and work functions aiida.workflows

  • abinit.base

    aiida_abinit.workflows.base:AbinitBaseWorkChain