run-gauss

Name: run-gauss
Author: jinzhezenggroup

113stars23forks

How to install run-gauss?

jinzhezenggroup/computational-chemistry-agent-skills/run-gauss

$npx -y skills add jinzhezenggroup/computational-chemistry-agent-skills --skill run-gauss

Installs into the current project.

Summary

Acts as a knowledge base providing environment checklists, directory/scratch management, and bash command templates. USE WHEN you need to guide the execution of Gaussian computational chemistry jobs (.gjf) on local or remote/HPC environments.

Files · 1

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SKILL.md

1	## Ask the user for these details
2
3	- Run location: `<local>` or `<remote/HPC>` (and scheduler if any)
4	- Environment setup: `<env_setup_cmds>` (e.g. module load / source script)
5	- Gaussian executable: `<gaussian_exec>` (e.g. `g16`, `g09`, or absolute path)
6	- Working directory:
7	- local prep dir: `<local_work_dir>` (if applicable)
8	- remote run dir: `<remote_work_dir>` (if applicable)
9	- per-task dir: `<task_work_dir>`
10	- Files:
11	- input: `<input.gjf>`
12	- Gaussian output: `<gaussian_log>`
13	- wrapper stdout/stderr (if needed): `<stdout_log>`, `<stderr_log>`
14	- Scratch:
15	- `GAUSS_SCRDIR=<scratch_dir>` (e.g. `./scratch`, `$TMPDIR`, or site-provided scratch)
16	- whether to clean scratch after the run
17
18	## Command template
19
20	```bash
21	<env_setup_cmds>
22	export GAUSS_SCRDIR=<scratch_dir>
23	mkdir -p "$GAUSS_SCRDIR"
24
25	<gaussian_exec> < <input.gjf> > <gaussian_log>
26
27	rm -rf "$GAUSS_SCRDIR"
28	```
29
30	## Generate / assemble `.gjf` (when there is not an existing one)
31
32	Use gjf-flux to extract/assemble `.gjf` sections and build workflows.
33
34	Find the extract/assemble skill: `gjf-flux`
35
36	## Submit via dpdispatcher (recommended)
37
38	Recommend using dpdispatcher to submit Gaussian calculations.
39
40	Find the submission skill: `dpdisp-submit`

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run-gauss

113stars23forks

View on GitHub

How to install run-gauss?

jinzhezenggroup/computational-chemistry-agent-skills/run-gauss

$npx -y skills add jinzhezenggroup/computational-chemistry-agent-skills --skill run-gauss

Installs into the current project.

Summary

Files · 1

View on GitHub

SKILL.md

1	## Ask the user for these details
2
3	- Run location: `<local>` or `<remote/HPC>` (and scheduler if any)
4	- Environment setup: `<env_setup_cmds>` (e.g. module load / source script)
5	- Gaussian executable: `<gaussian_exec>` (e.g. `g16`, `g09`, or absolute path)
6	- Working directory:
7	- local prep dir: `<local_work_dir>` (if applicable)
8	- remote run dir: `<remote_work_dir>` (if applicable)
9	- per-task dir: `<task_work_dir>`
10	- Files:
11	- input: `<input.gjf>`
12	- Gaussian output: `<gaussian_log>`
13	- wrapper stdout/stderr (if needed): `<stdout_log>`, `<stderr_log>`
14	- Scratch:
15	- `GAUSS_SCRDIR=<scratch_dir>` (e.g. `./scratch`, `$TMPDIR`, or site-provided scratch)
16	- whether to clean scratch after the run
17
18	## Command template
19
20	```bash
21	<env_setup_cmds>
22	export GAUSS_SCRDIR=<scratch_dir>
23	mkdir -p "$GAUSS_SCRDIR"
24
25	<gaussian_exec> < <input.gjf> > <gaussian_log>
26
27	rm -rf "$GAUSS_SCRDIR"
28	```
29
30	## Generate / assemble `.gjf` (when there is not an existing one)
31
32	Use gjf-flux to extract/assemble `.gjf` sections and build workflows.
33
34	Find the extract/assemble skill: `gjf-flux`
35
36	## Submit via dpdispatcher (recommended)
37
38	Recommend using dpdispatcher to submit Gaussian calculations.
39
40	Find the submission skill: `dpdisp-submit`

People who liked this also viewed

6 picks

Type