From 722ac220be3da6608433ddbdafba2f84c8ebb312 Mon Sep 17 00:00:00 2001 From: kmlefran Date: Mon, 19 Aug 2024 15:49:02 -0400 Subject: [PATCH] Retry table format --- paper.md | 11 ++++++----- 1 file changed, 6 insertions(+), 5 deletions(-) diff --git a/paper.md b/paper.md index f112775..89f1ac4 100644 --- a/paper.md +++ b/paper.md @@ -69,11 +69,12 @@ This functionality in itself is an overcomplication of the simple process of run `aiida-aimall`'s main draw is that it enables automation to link the outputs of standard computational chemistry software directly to an AIMAll calculation. A list of provided workflows is shown in Table COMPLETE. The software with the most robust implementation is Gaussian software,[@gaussian] as Gaussian already has an implemented `aiida` package. Table 1: Main workflows provided by `aiida-aimall`, their `aiida` entry points that can be used to load them by `aiida.plugins.WorkflowFactory`, a brief description, and their main inputs. These workflows all end with the output of an `AimqbCalculation` as their main output.[]{label="workflows"} -| Workflow | Entry Point | Purpose | Input | -|----------|:-----------:|:-------:|:-----:| -|`QMToAIMWorkchain` | aimall.qmtoaim | Run a general computational chemistry software and link it to an AIMAll calculation |Shell Command Line
Output File(s) to Get
Shell Code | -|`GenerateWFXToAIMWorkchain` | aimall.wfxtoaim | Take non-standard AIMAll input files, and run AIMAll | .cp2k or .molden files | -|`GaussianToAIMWorkChain` | aimall.g16toaim | Run a Gaussian calculation and automatically run an AIMAll calculation on its outputs | `GaussianCalculation` inputs
wfx filename | + +| Workflow | Entry Point | Purpose | Input | +|---------------------------------|:---------------:|:------------------------------------------------------------------------------------:|:-----:| +|`QMToAIMWorkchain` | aimall.qmtoaim | Run a general computational chemistry software and link it to an AIMAll calculation |Shell Command Line
Output File(s) to Get
Shell Code | +|`GenerateWFXToAIMWorkchain` | aimall.wfxtoaim | Take non-standard AIMAll input files, and run AIMAll | .cp2k or .molden files | +|`GaussianToAIMWorkChain` | aimall.g16toaim | Run a Gaussian calculation and automatically run an AIMAll calculation on its outputs | `GaussianCalculation` inputs
wfx filename | | `SubstituentParameterWorkChain` | aimall.subparam | Compute substituent properties defined by the authors
obtained from multistep calculation
automatically| Input structure as .xyz file `SinglefileData`, `StructureData` or SMILES `Str`
`GaussianCalculation` inputs
| ## Controllers to limit computer burden when running large numbers of jobs