Computational-chemistry-agent-skills run-gauss

install

source · Clone the upstream repo

git clone https://github.com/jinzhezenggroup/computational-chemistry-agent-skills

Claude Code · Install into ~/.claude/skills/

T=$(mktemp -d) && git clone --depth=1 https://github.com/jinzhezenggroup/computational-chemistry-agent-skills "$T" && mkdir -p ~/.claude/skills && cp -r "$T/quantum-chemistry/run-gauss" ~/.claude/skills/jinzhezenggroup-computational-chemistry-agent-skills-run-gauss && rm -rf "$T"

manifest: quantum-chemistry/run-gauss/SKILL.md

source content

Ask the user for these details

Run location:
```
<local>
```
or
```
<remote/HPC>
```
(and scheduler if any)
Environment setup:
```
<env_setup_cmds>
```
(e.g. module load / source script)
Gaussian executable:
```
<gaussian_exec>
```
(e.g.
```
g16
```
,
```
g09
```
, or absolute path)
Working directory:
- local prep dir:
```
<local_work_dir>
```
  (if applicable)
- remote run dir:
```
<remote_work_dir>
```
  (if applicable)
- per-task dir:
```
<task_work_dir>
```
Files:
- input:
```
<input.gjf>
```
- Gaussian output:
```
<gaussian_log>
```
- wrapper stdout/stderr (if needed):
```
<stdout_log>
```
  ,
```
<stderr_log>
```
Scratch:
- ```
GAUSS_SCRDIR=<scratch_dir>
```
  (e.g.
```
./scratch
```
  ,
```
$TMPDIR
```
  , or site-provided scratch)
- whether to clean scratch after the run

Command template

<env_setup_cmds>
export GAUSS_SCRDIR=<scratch_dir>
mkdir -p "$GAUSS_SCRDIR"

<gaussian_exec> < <input.gjf> > <gaussian_log>

rm -rf "$GAUSS_SCRDIR"

Generate / assemble

.gjf

(when there is not an existing one)

Use gjf-flux to extract/assemble

.gjf

sections and build workflows.

Find the extract/assemble skill:

gjf-flux

Submit via dpdispatcher (recommended)

Recommend using dpdispatcher to submit Gaussian calculations.

Find the submission skill:

dpdisp-submit