Configuration

CSPilot loads .env.cspilot from the current working directory.

CSPILOT_RUNS_DIR=runs
XTB_COMMAND=xtb
ORCA_COMMAND=/path/to/orca
NWPESSE_BIN=nwpesse
MACE_MODEL=/path/to/model.model

AGAPI_API_KEY=your_api_key
AGAPI_BASE_URL=https://atomgpt.org/api
cspilot_MODEL=openai/gpt-oss-20b

Implemented Variables

Variable	Used by	Default or requirement
CSPILOT_RUNS_DIR	deterministic commands and fixed workflows	runs
XTB_COMMAND	xTB optimization	xtb
ORCA_COMMAND	ORCA CLI and workflows	orca
NWPESSE_BIN	NWPESSe workflow	nwpesse
MACE_MODEL	workflow mace-orca when --model is omitted	fallback placeholder
AGAPI_API_KEY	agent, search, plan, run, graph-run planning, AGAPI materials	required for AGAPI calls
AGAPI_BASE_URL	OpenAI-compatible AGAPI client	required unless command supports --base-url
cspilot_MODEL	AGAPI model	required unless command supports --model

OPI may also recognize OPI_ORCA and ORCA_PATH internally. CSPilot CLI settings use ORCA_COMMAND.

Names Not Currently Read

Name	Current status	Use now
XTB_BIN	not read	XTB_COMMAND
ORCA_BIN	not read	ORCA_COMMAND
MULTIWFN_BIN	planned only	none
MACE_MODEL_PATH	not read	MACE_MODEL or --model

Work Directories

• inspect, xtb-opt, orca-sp, mace-opt, and workflow ... create timestamped directories under CSPILOT_RUNS_DIR.
• plan, execute, run, graph-run, agent, search, stk-*, and nwpesse-search accept explicit --workdir style paths.
• run and graph-run write report files in their selected workdir.

Output Controls

run and graph-run support:

• --pretty / --no-pretty: Rich terminal tables and panels, on by default.
• --quiet: print only final status and report path.
• --html: write final_report.html instead of final_report.md.