ase-calculators

Name: ase-calculators
Author: jinzhezenggroup

113stars23forks

How to install ase-calculators?

jinzhezenggroup/computational-chemistry-agent-skills/ase-calculators

$npx -y skills add jinzhezenggroup/computational-chemistry-agent-skills --skill ase-calculators

Installs into the current project.

Summary

Route ASE calculator-backend requests to adapter subskills based on backend choice. Use when ASE workflows need backend-specific calculator setup (for example GPAW or MACE) while keeping workflow logic backend-agnostic.

Files · 1

View on GitHub

SKILL.md

1	# ASE Calculators Router
2
3	Use this skill as the top-level ASE calculator adapter layer.
4
5	## Purpose
6
7	This skill routes backend selection to one adapter subskill path:
8
9	- `ase/ase-calculators/gpaw`
10	- `ase/ase-calculators/mace`
11
12	## Scope
13
14	This router skill should:
15
16	- identify backend requested by user or workflow
17	- verify minimum backend prerequisites
18	- delegate backend-specific calculator configuration
19	- return adapter configuration summary to workflow layer
20
21	This router skill should not:
22
23	- own workflow-level logic (`relax`, `md`, `neb` controls)
24	- execute calculations directly
25
26	## Routing rules
27
28	1. GPAW backend requested -> `ase/ase-calculators/gpaw`
29	1. MACE backend requested -> `ase/ase-calculators/mace`
30	1. if backend unspecified, propose options and ask one focused question
31
32	## Shared output contract
33
34	Return:
35
36	1. selected adapter path
37	1. backend configuration summary
38	1. unresolved backend prerequisites

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ase-calculators

113stars23forks

View on GitHub

How to install ase-calculators?

jinzhezenggroup/computational-chemistry-agent-skills/ase-calculators

$npx -y skills add jinzhezenggroup/computational-chemistry-agent-skills --skill ase-calculators

Installs into the current project.

Summary

Files · 1

View on GitHub

SKILL.md

1	# ASE Calculators Router
2
3	Use this skill as the top-level ASE calculator adapter layer.
4
5	## Purpose
6
7	This skill routes backend selection to one adapter subskill path:
8
9	- `ase/ase-calculators/gpaw`
10	- `ase/ase-calculators/mace`
11
12	## Scope
13
14	This router skill should:
15
16	- identify backend requested by user or workflow
17	- verify minimum backend prerequisites
18	- delegate backend-specific calculator configuration
19	- return adapter configuration summary to workflow layer
20
21	This router skill should not:
22
23	- own workflow-level logic (`relax`, `md`, `neb` controls)
24	- execute calculations directly
25
26	## Routing rules
27
28	1. GPAW backend requested -> `ase/ase-calculators/gpaw`
29	1. MACE backend requested -> `ase/ase-calculators/mace`
30	1. if backend unspecified, propose options and ask one focused question
31
32	## Shared output contract
33
34	Return:
35
36	1. selected adapter path
37	1. backend configuration summary
38	1. unresolved backend prerequisites

People who liked this also viewed

6 picks

Type