File size: 2,639 Bytes
4c02fbe | 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 | """`casmd-ui` — launch the Streamlit web app."""
from __future__ import annotations
import argparse
import os
import subprocess
import sys
from pathlib import Path
def _ensure_streamlit_credentials() -> None:
"""Write a blank credentials file so Streamlit skips the email prompt."""
creds = Path.home() / ".streamlit" / "credentials.toml"
if not creds.exists():
creds.parent.mkdir(parents=True, exist_ok=True)
creds.write_text('[general]\nemail = ""\n')
def main(argv: list[str] | None = None) -> int:
p = argparse.ArgumentParser(prog="casmd-ui", description="Launch the CasMD Streamlit app.")
p.add_argument("--port", type=int, default=8501)
p.add_argument("--host", default="127.0.0.1")
args = p.parse_args(argv)
here = Path(__file__).resolve()
repo_root = here.parent.parent.parent # src/casmd/cli.py → repo root
app_entry = repo_root / "app" / "streamlit_app.py"
if not app_entry.exists():
print(f"error: app/streamlit_app.py not found at {app_entry}", file=sys.stderr)
print("CasMD's UI requires running from a dev install (`pip install -e .`).", file=sys.stderr)
return 2
_ensure_streamlit_credentials()
cmd = [
sys.executable, "-m", "streamlit", "run", str(app_entry),
"--server.port", str(args.port),
"--server.address", args.host,
"--browser.gatherUsageStats", "false",
]
# Put the repo root on PYTHONPATH so `from app.shared import ...` works
# when Streamlit runs `app/streamlit_app.py` (which doesn't put the repo
# root on sys.path automatically).
env = os.environ.copy()
existing_pp = env.get("PYTHONPATH", "")
env["PYTHONPATH"] = (
f"{repo_root}{os.pathsep}{existing_pp}" if existing_pp else str(repo_root)
)
# Ensure the Python interpreter's bin/ directory is on PATH so the build
# subprocesses (pdb4amber, tleap, gmx) are findable even when the user
# invokes `casmd-ui` from a shell without conda activated. `sys.executable`
# points at e.g. /opt/miniconda3/envs/foo/bin/python3.11 — its parent
# holds the AmberTools + GROMACS binaries installed alongside it.
python_bin_dir = str(Path(sys.executable).resolve().parent)
existing_path = env.get("PATH", "")
if python_bin_dir not in existing_path.split(os.pathsep):
env["PATH"] = (
f"{python_bin_dir}{os.pathsep}{existing_path}"
if existing_path
else python_bin_dir
)
print(f"Launching: {' '.join(cmd)}")
return subprocess.call(cmd, env=env)
if __name__ == "__main__":
raise SystemExit(main())
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