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change status #132

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merged 9 commits into from
May 31, 2024
Merged

change status #132

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status
federicazanca May 30, 2024
a10e16c
Merge branch 'main' into 131-change-development-status
federicazanca May 30, 2024
1ab1ce5
janus requirement
federicazanca May 30, 2024
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forgotten entry point
federicazanca May 30, 2024
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add aurthors
federicazanca May 30, 2024
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authors
federicazanca May 30, 2024
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Update docs/source/user_guide/tutorial.rst
federicazanca May 31, 2024
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Update pyproject.toml
federicazanca May 31, 2024
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sub janus docs
federicazanca May 31, 2024
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4 changes: 2 additions & 2 deletions docs/source/user_guide/tutorial.rst
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Expand Up @@ -77,7 +77,7 @@ The calculation must be set:
from aiida.plugins import CalculationFactory
geomoptCalculation = CalculationFactory("janus.opt")
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In this case, since we are running a geometry optimisation, the entry point for the calculation is `janus.opt`. For a single point calculation, the entry point would be `janus.sp`.
In this case, since we are running a geometry optimisation, the entry point for the calculation is `mlip.opt`. For a single point calculation, the entry point would be `mlip.sp`.

Finally, run the calculation:

Expand Down Expand Up @@ -129,7 +129,7 @@ while `node` is the node of the calculation
Out : aiida.orm.nodes.process.calculation.calcjob.CalcJobNode

In : print(node)
Out: uuid: 1d46ad08-2ea7-4892-9dd6-0240b9aeda8b (pk: 1130) (aiida.calculations:janus.opt)
Out: uuid: 1d46ad08-2ea7-4892-9dd6-0240b9aeda8b (pk: 1130) (aiida.calculations:mlip.opt)


The calculation can also be interacted with through verdi cli. Use `verdi process list` to show the list of calculations.
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4 changes: 2 additions & 2 deletions pyproject.toml
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Expand Up @@ -15,7 +15,7 @@ classifiers = [
"Intended Audience :: Science/Research",
"License :: OSI Approved :: BSD License",
"Natural Language :: English",
"Development Status :: 3 - Alpha",
"Development Status :: 5 - Production/Stable",
"Framework :: AiiDA"
]
keywords = ["aiida", "plugin"]
Expand All @@ -30,10 +30,10 @@ python = "^3.9"
aiida-core = "^2.5"
ase = "^3.22.1"
voluptuous = "^0.14"
janus-core = "^v0.4.0b0"
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[tool.poetry.group.dev.dependencies]
coverage = {extras = ["toml"], version = "^7.4.1"}
janus-core = "^v0.4.0b0"
pgtest = "^1.3.2"
pytest = "^8.0"
pytest-cov = "^4.1.0"
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