Fix conda create syntax: -c flag must precede package names
hemantn+1: Claude Sonnet 4.6
f40481c
Co-Authored-By: Claude Sonnet 4.6 <noreply@anthropic.com>
Fix: use valid miniconda3 tag + isolated Python 3.11 env for ambertools
hemantn+1: Claude Sonnet 4.6
15b85bd
Co-Authored-By: Claude Sonnet 4.6 <noreply@anthropic.com>
Fix Dockerfile: use Python 3.11 + ambertools (cpptraj is bundled in ambertools)
hemantn+1: Claude Sonnet 4.6
bda4a68
Co-Authored-By: Claude Sonnet 4.6 <noreply@anthropic.com>
Fix: install cpptraj in isolated conda env to bypass Python 3.12 pin
hemantn+1: Claude Sonnet 4.6
9903c47
Co-Authored-By: Claude Sonnet 4.6 <noreply@anthropic.com>
Fix: install cpptraj from bioconda channel
hemantn+1: Claude Sonnet 4.6
6d906ec
cpptraj is on bioconda, not conda-forge. Use:
mamba install -c bioconda -c conda-forge cpptraj
Co-Authored-By: Claude Sonnet 4.6 <noreply@anthropic.com>
Fix Docker: use mambaforge + mamba; add PDB test data
hemantn+1: Claude Sonnet 4.6
1434874
- condaforge/mambaforge base image solves cpptraj from conda-forge
- Add water-stripped test_traj.pdb (text, no binary push issues)
- Add protein.prmtop (text AMBER topology)
Co-Authored-By: Claude Sonnet 4.6 <noreply@anthropic.com>
Deploy CpptrajGPT to HuggingFace Spaces
hemantn+1: Claude Sonnet 4.6
037ba33
- Flask + multi-user session isolation (per-session runner/agent/state)
- AI agent: Claude, OpenAI (Responses API), Gemini (native SDK)
- cpptraj editor, Python editor, 3D trajectory viewer
- RAG over cpptraj manual (pre-built cache JSON)
- Dockerfile: conda-forge cpptraj, port 7860, non-root user
Co-Authored-By: Claude Sonnet 4.6 <noreply@anthropic.com>
