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WorkChains and work functions aiida.workflows
aiida-reoptimize
Algorithms for external optimization of crystal structures
status beta 
AiiDA
>=2.5,<3
AiiDA
>=2.5,<3 General information
Registry checks
E001: Failed to install plugin aiida-reoptimize<pre>Collecting git+https://github.com/mpds-io/aiida-reoptimize
Cloning https://github.com/mpds-io/aiida-reoptimize to /tmp/pip-req-build-gk1pyq31
Running command git clone --filter=blob:none --quiet https://github.com/mpds-io/aiida-reoptimize /tmp/pip-req-build-gk1pyq31
Resolved https://github.com/mpds-io/aiida-reoptimize to commit 6e1055e34416ca13c57b435fe8a65f9d6edbbce0
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 pymoo<0.7,>=0.6.1.6 (from aiida-reoptimize==0.8.14)
Downloading pymoo-0.6.2-cp310-cp310-manylinux_2_24_x86_64.manylinux_2_28_x86_64.whl.metadata (6.1 kB)
Requirement already satisfied: aiida-core<3,>=2.5 in ./.local/lib/python3.10/site-packages (from aiida-reoptimize==0.8.14) (2.9.2)
Collecting mpds_client (from aiida-reoptimize==0.8.14)
Downloading mpds_client-0.24.tar.gz (9.7 kB)
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 (from aiida-reoptimize==0.8.14)
Downloading ase-3.29.0-py3-none-any.whl.metadata (4.4 kB)
Collecting spglib>=2.6.0 (from aiida-reoptimize==0.8.14)
Downloading spglib-2.7.0-cp310-cp310-manylinux_2_27_x86_64.manylinux_2_28_x86_64.whl.metadata (4.2 kB)
Collecting ase-fleur @ git+https://github.com/JuDFTteam/ase-fleur (from aiida-reoptimize==0.8.14)
Cloning https://github.com/JuDFTteam/ase-fleur to /tmp/pip-install-46zx1nbk/ase-fleur_6c022c5af54444b58d4026b86c4c6a4c
Running command git clone --filter=blob:none --quiet https://github.com/JuDFTteam/ase-fleur /tmp/pip-install-46zx1nbk/ase-fleur_6c022c5af54444b58d4026b86c4c6a4c
Resolved https://github.com/JuDFTteam/ase-fleur to commit 23418c634832ccf4897bcf8f08811b7f0f3eb136
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 aiida-fleur>=2.0.0 (from aiida-reoptimize==0.8.14)
Downloading aiida_fleur-2.0.0-py3-none-any.whl.metadata (33 kB)
Collecting aiida-crystal-dft @ git+https://github.com/tilde-lab/aiida-crystal-dft (from aiida-reoptimize==0.8.14)
Cloning https://github.com/tilde-lab/aiida-crystal-dft to /tmp/pip-install-46zx1nbk/aiida-crystal-dft_4156c70fde7f42fb88a5d8c7cc0b1786
Running command git clone --filter=blob:none --quiet https://github.com/tilde-lab/aiida-crystal-dft /tmp/pip-install-46zx1nbk/aiida-crystal-dft_4156c70fde7f42fb88a5d8c7cc0b1786
Resolved https://github.com/tilde-lab/aiida-crystal-dft to commit 693eecbe18aa8a0cb8c5b98b46d384775f5b9834
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'
Requirement already satisfied: numpy>=1.17.5 in ./.local/lib/python3.10/site-packages (from aiida-crystal-dft @ git+https://github.com/tilde-lab/aiida-crystal-dft->aiida-reoptimize==0.8.14) (2.2.6)
Collecting scipy>=1.2.1 (from aiida-crystal-dft @ git+https://github.com/tilde-lab/aiida-crystal-dft->aiida-reoptimize==0.8.14)
Downloading scipy-1.15.3-cp310-cp310-manylinux_2_17_x86_64.manylinux2014_x86_64.whl.metadata (61 kB)
INFO: pip is looking at multiple versions of aiida-crystal-dft to determine which version is compatible with other requirements. This could take a while.
ERROR: Cannot install aiida-reoptimize and aiida-reoptimize==0.8.14 because these package versions have conflicting dependencies.
The conflict is caused by:
aiida-reoptimize 0.8.14 depends on aiida-core<3 and >=2.5
aiida-crystal-dft 0.9.8 depends on aiida-core<2.9.0
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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troubleshooting instructions
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Plugins provided
Workflows 24
Entry points
-
reoptimize.AdamFleurRelaxOptimizer
aiida_reoptimize.workflows.Optimization.FleurRelax:AdamFleurRelaxOptimizer -
reoptimize.RMSpropFleurRelaxOptimizer
aiida_reoptimize.workflows.Optimization.FleurRelax:RMSpropFleurRelaxOptimizer -
reoptimize.BFGSFleurRelaxOptimizer
aiida_reoptimize.workflows.Optimization.FleurRelax:BFGSFleurRelaxOptimizer -
reoptimize.PyMOOFleurRelaxOptimizer
aiida_reoptimize.workflows.Optimization.FleurRelax:PyMOOFleurRelaxOptimizer -
reoptimize.G3PCXFleurRelaxOptimizer
aiida_reoptimize.workflows.Optimization.FleurRelax:G3PCXFleurRelaxOptimizer -
reoptimize.NRBOFleurRelaxOptimizer
aiida_reoptimize.workflows.Optimization.FleurRelax:NRBOFleurRelaxOptimizer -
reoptimize.CDGFleurRelaxOptimizer
aiida_reoptimize.workflows.Optimization.FleurRelax:CDGFleurRelaxOptimizer -
reoptimize.AdamFleurSCFOptimizer
aiida_reoptimize.workflows.Optimization.FleurSCF:AdamFleurSCFOptimizer -
reoptimize.RMSpropFleurSCFOptimizer
aiida_reoptimize.workflows.Optimization.FleurSCF:RMSpropFleurSCFOptimizer -
reoptimize.BFGSFleurSCFOptimizer
aiida_reoptimize.workflows.Optimization.FleurSCF:BFGSFleurSCFOptimizer -
reoptimize.PyMOOFleurSCFOptimizer
aiida_reoptimize.workflows.Optimization.FleurSCF:PyMOOFleurSCFOptimizer -
reoptimize.G3PCXFleurSCFOptimizer
aiida_reoptimize.workflows.Optimization.FleurSCF:G3PCXFleurSCFOptimizer -
reoptimize.NRBOFleurSCFOptimizer
aiida_reoptimize.workflows.Optimization.FleurSCF:NRBOFleurSCFOptimizer -
reoptimize.CDGFleurSCFOptimizer
aiida_reoptimize.workflows.Optimization.FleurSCF:CDGFleurSCFOptimizer -
reoptimize.AdamCrystalOptimizer
aiida_reoptimize.workflows.Optimization.Crystal:AdamCrystalOptimizer -
reoptimize.CDGCrystalOptimizer
aiida_reoptimize.workflows.Optimization.Crystal:CDGCrystalOptimizer -
reoptimize.RMSpropCrystalOptimizer
aiida_reoptimize.workflows.Optimization.Crystal:RMSpropCrystalOptimizer -
reoptimize.BFGSCrystalOptimizer
aiida_reoptimize.workflows.Optimization.Crystal:BFGSCrystalOptimizer -
reoptimize.PyMOOCrystalOptimizer
aiida_reoptimize.workflows.Optimization.Crystal:PyMOOCrystalOptimizer -
reoptimize.G3PCXCrystalOptimizer
aiida_reoptimize.workflows.Optimization.Crystal:G3PCXCrystalOptimizer -
reoptimize.NRBOCrystalOptimizer
aiida_reoptimize.workflows.Optimization.Crystal:NRBOCrystalOptimizer -
reoptimize.FleurSCFLatticeProblem
aiida_reoptimize.workflows.Evaluation.fleur_evaluators:FleurSCFLatticeProblem -
reoptimize.FleurRelaxLatticeProblem
aiida_reoptimize.workflows.Evaluation.fleur_evaluators:FleurRelaxLatticeProblem -
reoptimize.CrystalLatticeProblem
aiida_reoptimize.workflows.Evaluation.crystal_evaluation:CrystalLatticeProblem