psi4-single-point-energy

Name: psi4-single-point-energy
Author: ma-compbio-lab

36stars5forks

How to install psi4-single-point-energy?

ma-compbio-lab/skillfoundry/psi4-single-point-energy

$npx -y skills add ma-compbio-lab/SkillFoundry --skill psi4-single-point-energy

Installs into the current project.

Summary

Use this skill to run a deterministic Psi4 single-point Hartree-Fock energy on a tiny water molecule. Do not use it for production quantum chemistry benchmarking or large basis-set studies.

Files · 1

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SKILL.md

1	## Purpose
2	Provide a minimal, runnable Psi4 starter that computes one deterministic single-point energy for a bundled water geometry and records the result as compact JSON.
3
4	## When to use
5	- You need a verified local Psi4 entry point.
6	- You want a tiny quantum-chemistry smoke calculation before scaling to larger molecules or better methods.
7	- You need a deterministic summary that can be tested in CI-like local workflows.
8
9	## When not to use
10	- You need high-accuracy energetics, conformer searches, or production optimizations.
11	- You need solvent models, post-HF methods, or large basis sets.
12
13	## Inputs
14	- Optional output JSON path
15	- Optional method and basis, defaulting to `hf` and `sto-3g`
16
17	## Outputs
18	- JSON summary with Psi4 version, job label, molecule metadata, and single-point energy in Hartree
19
20	## Requirements
21	- `slurm/envs/psi4` with Psi4 installed
22
23	## Procedure
24	1. Run `slurm/envs/psi4/bin/python skills/computational-chemistry-and-molecular-simulation/psi4-single-point-energy/scripts/run_psi4_single_point.py --out skills/computational-chemistry-and-molecular-simulation/psi4-single-point-energy/assets/water_hf_sto3g_summary.json`.
25	2. Confirm the output reports `psi4_version`, `method`, `basis`, and a negative `energy_hartree`.
26	3. Reuse the script as a seed for larger Psi4 workflows after validating the dedicated prefix.
27
28	## Validation
29	- The command exits successfully under `slurm/envs/psi4/bin/python`.
30	- The result reports a 3-atom water molecule.
31	- The `hf/sto-3g` energy is reproducible for the bundled geometry.
32
33	## Failure modes and fixes
34	- Missing Psi4 prefix: install or reactivate `slurm/envs/psi4`.
35	- Import failure: confirm the script is run with `slurm/envs/psi4/bin/python`, not the base interpreter.
36	- Numerical drift after edits: reset the geometry, method, basis, and thread count to the bundled defaults.
37
38	## Safety and limits
39	- Educational starter only.
40	- The bundled water calculation is intentionally tiny and not suitable for scientific claims by itself.
41
42	## Provenance
43	- Psi4 documentation: https://psicode.org/psi4manual/master/index.html
44	- Psi4 installation guide: https://psicode.org/installs/v1.10.x/
45
46	## Related skills
47	- `openmm-system-minimization`

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psi4-single-point-energy

36stars5forks

View on GitHub

How to install psi4-single-point-energy?

ma-compbio-lab/skillfoundry/psi4-single-point-energy

$npx -y skills add ma-compbio-lab/SkillFoundry --skill psi4-single-point-energy

Installs into the current project.

Summary

Use this skill to run a deterministic Psi4 single-point Hartree-Fock energy on a tiny water molecule. Do not use it for production quantum chemistry benchmarking or large basis-set studies.

Files · 1

View on GitHub

SKILL.md

1	## Purpose
2	Provide a minimal, runnable Psi4 starter that computes one deterministic single-point energy for a bundled water geometry and records the result as compact JSON.
3
4	## When to use
5	- You need a verified local Psi4 entry point.
6	- You want a tiny quantum-chemistry smoke calculation before scaling to larger molecules or better methods.
7	- You need a deterministic summary that can be tested in CI-like local workflows.
8
9	## When not to use
10	- You need high-accuracy energetics, conformer searches, or production optimizations.
11	- You need solvent models, post-HF methods, or large basis sets.
12
13	## Inputs
14	- Optional output JSON path
15	- Optional method and basis, defaulting to `hf` and `sto-3g`
16
17	## Outputs
18	- JSON summary with Psi4 version, job label, molecule metadata, and single-point energy in Hartree
19
20	## Requirements
21	- `slurm/envs/psi4` with Psi4 installed
22
23	## Procedure
24	1. Run `slurm/envs/psi4/bin/python skills/computational-chemistry-and-molecular-simulation/psi4-single-point-energy/scripts/run_psi4_single_point.py --out skills/computational-chemistry-and-molecular-simulation/psi4-single-point-energy/assets/water_hf_sto3g_summary.json`.
25	2. Confirm the output reports `psi4_version`, `method`, `basis`, and a negative `energy_hartree`.
26	3. Reuse the script as a seed for larger Psi4 workflows after validating the dedicated prefix.
27
28	## Validation
29	- The command exits successfully under `slurm/envs/psi4/bin/python`.
30	- The result reports a 3-atom water molecule.
31	- The `hf/sto-3g` energy is reproducible for the bundled geometry.
32
33	## Failure modes and fixes
34	- Missing Psi4 prefix: install or reactivate `slurm/envs/psi4`.
35	- Import failure: confirm the script is run with `slurm/envs/psi4/bin/python`, not the base interpreter.
36	- Numerical drift after edits: reset the geometry, method, basis, and thread count to the bundled defaults.
37
38	## Safety and limits
39	- Educational starter only.
40	- The bundled water calculation is intentionally tiny and not suitable for scientific claims by itself.
41
42	## Provenance
43	- Psi4 documentation: https://psicode.org/psi4manual/master/index.html
44	- Psi4 installation guide: https://psicode.org/installs/v1.10.x/
45
46	## Related skills
47	- `openmm-system-minimization`

People who liked this also viewed

6 picks

Type