diff --git a/README.md b/README.md index 3ae7b9c..bbfae78 100644 --- a/README.md +++ b/README.md @@ -19,17 +19,17 @@ A plugin to interface AIMAll with AiiDA * [`profile.yaml`](.github/config/profile.yaml) config file for aiida profile * [`localhost-config.yaml`](.github/config/localhost-config.yaml) config file for localhost computer * [`localhost-setup.yaml`](.github/config/localhost-setup.yaml) setup file for localhost computer -* [`aiida_aimall/`](src/): The main source code of the plugin package - * [`data.py`](src/data.py): A new `AimqbParameters` data class, used as input to the `AimqbCalculation` `CalcJob` class - * [`calculations.py`](src/calculations.py): A new `AimqbCalculation` `CalcJob` class - * [`parsers.py`](src/parsers.py): Two parsers (`AimqbBaseParser` and `AimqbGroupParser`) for `AimqbCalculation` results - * [`workchains/`](src/workchains/): New `WorkChains`. - * [`calcfunctions.py`](src/workchains/calcfunctions.py): `calcfunction`s that are used in the workchains - * [`input.py`](src/workchains/input.py): `BaseInputWorkChain` that is used in other workchains to validate multiple input options - * [`param_parts.py`](src/workchains/param_parts.py): `SmilesToGaussianWorkChain` and `AIMAllReorWorkChain`: two workchains representing individual steps of the `SubstituentParameterWorkchain` - * [`qc_programs.py`](src/workchains/qc_programs.py): `QMToAIMWorkChain` and `GaussianToAIMWorkChain` linking quantum chemical software output to an AIMQB calculation - * [`subparam.py`](src/workchains/subparam.py): `SubstituentParameterWorkchain` to automate calculation substituent properties in a multistep calculation. -* [`controllers.py`](src/controllers.py): Workflow controllers to limit number of running jobs on localhost computers. +* [`aiida_aimall/`](src/aiida_aimall/): The main source code of the plugin package + * [`data.py`](src/aiida_aimall/data.py): A new `AimqbParameters` data class, used as input to the `AimqbCalculation` `CalcJob` class + * [`calculations.py`](src/aiida_aimall/calculations.py): A new `AimqbCalculation` `CalcJob` class + * [`parsers.py`](src/aiida_aimall/parsers.py): Two parsers (`AimqbBaseParser` and `AimqbGroupParser`) for `AimqbCalculation` results + * [`workchains/`](src/aiida_aimall/workchains/): New `WorkChains`. + * [`calcfunctions.py`](src/aiida_aimall/workchains/calcfunctions.py): `calcfunction`s that are used in the workchains + * [`input.py`](src/aiida_aimall/workchains/input.py): `BaseInputWorkChain` that is used in other workchains to validate multiple input options + * [`param_parts.py`](src/aiida_aimall/workchains/param_parts.py): `SmilesToGaussianWorkChain` and `AIMAllReorWorkChain`: two workchains representing individual steps of the `SubstituentParameterWorkchain` + * [`qc_programs.py`](src/aiida_aimall/workchains/qc_programs.py): `QMToAIMWorkChain` and `GaussianToAIMWorkChain` linking quantum chemical software output to an AIMQB calculation + * [`subparam.py`](src/aiida_aimall/workchains/subparam.py): `SubstituentParameterWorkchain` to automate calculation substituent properties in a multistep calculation. +* [`controllers.py`](src/aiida_aimall/controllers.py): Workflow controllers to limit number of running jobs on localhost computers. * `AimReorSubmissionController` to control `AimReorWorkChain`s. These use `parent_group_label` for the wavefunction file nodes from `GaussianWFXCalculation`s * `AimAllSubmissionController` to control `AimqbCalculations``. These use `parent_group_label` for the wavefunction file nodes from `GaussianWFXCalculation`s * `GaussianSubmissionController` to control `GaussianWFXCalculations`. This is mostly intended to have a arbitrarily large number of max concurrents and scan for output structures of `AimReorWorkchain`s to submit to a remote cluster