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Fix paper typos
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kmlefran committed Oct 24, 2024
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2 changes: 1 addition & 1 deletion docs/source/installation/index.md
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Expand Up @@ -49,7 +49,7 @@ The ``-e`` flag will install the package in editable mode, meaning that changes

::::

If you are using `WorkChain`s that run `GaussianCalculation`s on some computers like Apple M1s, the current release of the dependency cclib (v1.8.1) may result in an error in due to a space in the computer name. The master branch of cclib has been updated to fix this bug. The direct dependency is not allowed on PyPi. If you are in the situation, you can fix it by installing the current version of cclib from the master branch after installing aiida-aimall.
If you are using `WorkChain`s that run `GaussianCalculation`s on some computers like Apple M1s, the current release of the dependency cclib (v1.8.1) may result in an error due to a space in the computer name. The master branch of cclib has been updated to fix this bug. The direct dependency is not allowed on PyPi. If you are in the situation, you can fix it by installing the current version of cclib from the master branch after installing aiida-aimall.

```shell
(env) pip install git+https://github.com/cclib/cclib
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2 changes: 1 addition & 1 deletion docs/source/tutorials/aimqbparameters.ipynb
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"cell_type": "markdown",
"metadata": {},
"source": [
"`aiida-aimall` provides a data class to validate the inputs provided to `AIMQB`. This is provided through the [AimqbParameters](../reference/api/auto/aiida_aimall/data/index.rst#aiida_aimall.data.AimqbParameters) from `aiida_aimall.data`. `AimqbParameters` takes a dictionary as input and validates that the keys are valid AIMQB command line input, and that their associated values are of the correct datatype. These parameters are then used in [AimqbCalculations](../reference/api/auto/aiida_aimall/calculations/index.rst#aiida_aimall.calculations.AimqbCalculation) Further, for use in `aiida-aimall` calculations and workflows, the `nogui` option is automatically added for all instances of `AimqbParameters`. Therefore, the `nogui` option should not be passed as `AimqbParameters` input.\n",
"`aiida-aimall` provides a data class to validate the inputs provided to `AIMQB`. This is provided through the [AimqbParameters](../reference/api/auto/aiida_aimall/data/index.rst#aiida_aimall.data.AimqbParameters) from `aiida_aimall.data`. `AimqbParameters` takes a dictionary as input and validates that the keys are valid AIMQB command line input, and that their associated values are of the correct datatype. These parameters are then used in [AimqbCalculations](../reference/api/auto/aiida_aimall/calculations/index.rst#aiida_aimall.calculations.AimqbCalculation) Further, for use in `aiida-aimall` calculations and workflows, the `nogui` option is automatically added for all instances of `AimqbParameters`. This is to run the software without the graphical user interface, which is not needed as part of the automated AIMAll calculations provided here. Therefore, the `nogui` option should not be passed as `AimqbParameters` input.\n",
"\n",
"## Supported Options\n",
"\n",
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4 changes: 2 additions & 2 deletions paper.md
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Expand Up @@ -64,7 +64,7 @@ This functionality in itself is an overcomplication of the simple process of run

## Substituent Properties

Some of the workflows in `aiida-aimall` automate calculation of substituent properties from AIMAll output. These substituent properties have been developed by the authors.[@klg] The `SubstituentParameterWorkChain` does this automatically, and any routine AIMAll calculation can make use of this by using the `AimqbGroupParser`, which can be provided in metadata input to `AimqbCalculation` as an entry in the metadata dictionary: `metadata.options.parser_name:'aimall.group'`. A detailed description of the calculated substituent properties is available [in a tutorial in the documentation.](https://aiida-aimall.readthedocs.io/en/latest/tutorials/aimqbgroupcalculation.html) Integrated and graph properties are obtained.
Some of the workflows in `aiida-aimall` automate calculation of substituent properties from AIMAll output. These substituent properties have been developed by the authors.[@klg] The `SubstituentParameterWorkChain` does this automatically, and any routine AIMAll calculation can make use of this by using the `AimqbGroupParser`, which can be provided in metadata input to `AimqbCalculation` as an entry in the metadata dictionary: `metadata.options.parser_name:'aimall.group'`. A detailed description of the calculated substituent properties is available [in a tutorial in the documentation.](https://aiida-aimall.readthedocs.io/en/latest/tutorials/aimqbgroupcalculation.html) AIMAll integrated and graph properties are obtained.

## Integrations with Computational Chemistry Software

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## Controllers to limit computer burden when running large numbers of jobs
The last main contribution of `aiida-aimall` is through the definition of controllers from the `aiida-submission-controller` package. These controllers limit active processes and can be used together as
demonstrated in [a tutorial notebook](https://aiida-aimall.readthedocs.io/en/latest/tutorials/controllers.html)) to automate the entire `SubstituentParameterWorkchain`. These use a number of `Workchains` developed just for their use in these controllers. The process flows as `SmilesToGaussianController` -> `AIMAllReorController` -> `GaussianController` -> `AIMAllController`. The latter two controllers can also be seen and used as general use controllers wrapping `GaussianCalculations` and `AimqbCalculations`
demonstrated in [a tutorial notebook](https://aiida-aimall.readthedocs.io/en/latest/tutorials/controllers.html) to automate the entire `SubstituentParameterWorkchain`. These use a number of `Workchains` developed just for their use in these controllers. The process flows as `SmilesToGaussianController` -> `AIMAllReorController` -> `GaussianController` -> `AIMAllController`. The latter two controllers can also be seen and used as general use controllers wrapping `GaussianCalculations` and `AimqbCalculations`

# Acknowledgements

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