Environment Variables
Complete reference for all environment variables used by OHMind, organized by category.
Table of Contents
- LLM Configuration
- Workspace Configuration
- Vector Database (Qdrant)
- External Services
- External Software Paths
- Server Configuration
- Application Settings
- Example .env File
- See Also
LLM Configuration
OHMind supports multiple LLM providers. Configure one of the following options:
OpenAI-Compatible APIs (Recommended)
Works with OpenRouter, Together AI, Groq, local models, and other OpenAI-compatible endpoints.
| Variable | Description | Default | Required |
|---|---|---|---|
OPENAI_COMPATIBLE_API_KEY |
API key for the provider | - | Yes |
OPENAI_COMPATIBLE_BASE_URL |
Base URL for the API endpoint | - | Yes |
OPENAI_COMPATIBLE_MODEL |
Model name to use | gpt-4o |
No |
OPENAI_COMPATIBLE_EMBEDDING_MODEL |
Embedding model name | - | For RAG |
Example:
# Using OpenRouter
OPENAI_COMPATIBLE_API_KEY=sk-or-v1-your-key
OPENAI_COMPATIBLE_BASE_URL=https://openrouter.ai/api/v1
OPENAI_COMPATIBLE_MODEL=anthropic/claude-3.5-sonnet
OPENAI_COMPATIBLE_EMBEDDING_MODEL=openai/text-embedding-3-large
# Using Together AI
OPENAI_COMPATIBLE_API_KEY=your-together-key
OPENAI_COMPATIBLE_BASE_URL=https://api.together.xyz/v1
OPENAI_COMPATIBLE_MODEL=meta-llama/Llama-3-70b-chat-hf
# Using local Ollama
OPENAI_COMPATIBLE_API_KEY=ollama
OPENAI_COMPATIBLE_BASE_URL=http://localhost:11434/v1
OPENAI_COMPATIBLE_MODEL=llama3.1:70b
Direct OpenAI
| Variable | Description | Default | Required |
|---|---|---|---|
OPENAI_API_KEY |
OpenAI API key | - | Yes |
DEPLOYMENT_NAME |
Model name | gpt-4o |
No |
EMBEDDING_DEPLOYMENT_NAME |
Embedding model | text-embedding-ada-002 |
No |
Example:
OPENAI_API_KEY=sk-your-openai-key
DEPLOYMENT_NAME=gpt-4o
EMBEDDING_DEPLOYMENT_NAME=text-embedding-3-large
Azure OpenAI
| Variable | Description | Default | Required |
|---|---|---|---|
AZURE_OPENAI_API_KEY |
Azure OpenAI API key | - | Yes |
AZURE_OPENAI_ENDPOINT |
Azure endpoint URL | - | Yes |
OPENAI_API_VERSION |
API version | 2024-02-15-preview |
No |
DEPLOYMENT_NAME |
Deployment name | gpt-4o |
No |
EMBEDDING_DEPLOYMENT_NAME |
Embedding deployment | text-embedding-ada-002 |
No |
Example:
AZURE_OPENAI_API_KEY=your-azure-key
AZURE_OPENAI_ENDPOINT=https://your-resource.openai.azure.com/
OPENAI_API_VERSION=2024-02-15-preview
DEPLOYMENT_NAME=gpt-4o-deployment
EMBEDDING_DEPLOYMENT_NAME=embedding-deployment
Workspace Configuration
All computational results are organized under a unified workspace root.
| Variable | Description | Default | Required |
|---|---|---|---|
OHMind_workspace |
Root workspace directory | - | Yes |
WORKSPACE_ROOT |
Alias for workspace root | $OHMind_workspace |
No |
HEM_SAVE_PATH |
HEM optimization results | $OHMind_workspace/HEM |
No |
QM_WORK_DIR |
ORCA QM calculations | $OHMind_workspace/ORCA |
No |
MD_WORK_DIR |
GROMACS MD simulations | $OHMind_workspace/GROMACS |
No |
MULTIWFN_WORK_DIR |
Multiwfn analysis outputs | $OHMind_workspace/Multiwfn |
No |
CHEM_WORK_DIR |
Chemistry tool outputs | $OHMind_workspace |
No |
Example:
# Set the root workspace
OHMind_workspace=/data/ohmind_workspace
# Subdirectories (optional - defaults are derived from root)
HEM_SAVE_PATH=${OHMind_workspace}/HEM
QM_WORK_DIR=${OHMind_workspace}/ORCA
MD_WORK_DIR=${OHMind_workspace}/GROMACS
MULTIWFN_WORK_DIR=${OHMind_workspace}/Multiwfn
WORKSPACE_ROOT=${OHMind_workspace}
Workspace Directory Structure
When properly configured, the workspace will have this structure:
$OHMind_workspace/
├── HEM/ # PSO optimization results
│ ├── best_solutions_*.csv
│ ├── best_fitness_history_*.csv
│ └── optimization_*.log
├── ORCA/ # QM calculation files
│ ├── temp_*/ # Per-job temporary directories
│ └── results/ # Preserved results
├── GROMACS/ # MD simulation files
│ ├── *.pdb, *.top # Topology files
│ └── *.xtc, *.trr # Trajectories
├── Multiwfn/ # Wavefunction analysis
│ └── <job-name>/ # Per-analysis directories
└── qdrant_db/ # Vector database (if local)
Vector Database (Qdrant)
Configuration for the RAG system’s vector database.
| Variable | Description | Default | Required |
|---|---|---|---|
QDRANT_URL |
Qdrant server URL | - | For server mode |
QDRANT_PATH |
Local storage path | $OHMind_workspace/qdrant_db |
For local mode |
QDRANT_API_KEY |
API key (if required) | - | No |
Local Mode (Recommended for single-user):
# Use local file-based storage
QDRANT_PATH=/data/ohmind_workspace/qdrant_db
# Leave QDRANT_URL unset
Server Mode (For multi-user or production):
# Connect to Qdrant server
QDRANT_URL=http://localhost:6333
QDRANT_API_KEY=your-qdrant-api-key
# Leave QDRANT_PATH unset
External Services
Web Search (Tavily)
| Variable | Description | Default | Required |
|---|---|---|---|
TAVILY_API_KEY |
Tavily API key for web search | - | For web search |
Get a free API key at tavily.com.
TAVILY_API_KEY=tvly-dev-your-key
HuggingFace
| Variable | Description | Default | Required |
|---|---|---|---|
HUGGINGFACE_TOKEN |
HuggingFace access token | - | For reranking |
HUGGINGFACE_TOKEN=hf_your_token
LangSmith (Tracing)
| Variable | Description | Default | Required |
|---|---|---|---|
LANGCHAIN_TRACING_V2 |
Enable LangSmith tracing | false |
No |
LANGCHAIN_API_KEY |
LangSmith API key | - | If tracing enabled |
LANGCHAIN_PROJECT |
Project name for traces | hem-design-agents |
No |
LANGCHAIN_TRACING_V2=true
LANGCHAIN_API_KEY=ls_your_key
LANGCHAIN_PROJECT=my-ohmind-project
External Software Paths
Paths to external computational chemistry software.
| Variable | Description | Default | Required |
|---|---|---|---|
OHMind_ORCA |
Full path to ORCA binary | - | For QM calculations |
OHMind_MPI |
Directory containing MPI binaries | - | For parallel ORCA |
MULTIWFN_PATH |
Full path to Multiwfn executable | - | For wavefunction analysis |
Example:
# ORCA quantum chemistry
OHMind_ORCA=/opt/orca/orca
OHMind_MPI=/usr/local/openmpi/bin
# Multiwfn wavefunction analysis
MULTIWFN_PATH=/opt/multiwfn/Multiwfn
# GROMACS (typically on PATH after sourcing GMXRC)
# source /usr/local/gromacs/bin/GMXRC
Verifying External Software
# Check ORCA
$OHMind_ORCA --version
# Check Multiwfn
$MULTIWFN_PATH <<< "q"
# Check GROMACS
gmx --version
Server Configuration
Settings for the FastAPI backend server.
| Variable | Description | Default | Required |
|---|---|---|---|
API_HOST |
Server bind address | 0.0.0.0 |
No |
API_PORT |
Server port | 8000 |
No |
ALLOWED_ORIGINS |
CORS allowed origins (comma-separated) | http://localhost:3000,http://localhost:3001 |
No |
Example:
API_HOST=0.0.0.0
API_PORT=8005
ALLOWED_ORIGINS=http://localhost:3000,http://localhost:8000,https://myapp.example.com
MCP Configuration
| Variable | Description | Default | Required |
|---|---|---|---|
MCP_CONFIG_PATH |
Path to mcp.json configuration | - | Yes |
Example:
MCP_CONFIG_PATH=/path/to/OHMind/mcp.json
Application Settings
General application behavior settings.
| Variable | Description | Default | Required |
|---|---|---|---|
LOG_LEVEL |
Logging verbosity | INFO |
No |
MAX_TOKENS |
Maximum tokens for LLM responses | 4096 |
No |
TEMPERATURE |
LLM temperature (0.0-1.0) | 0.7 |
No |
Example:
LOG_LEVEL=DEBUG
MAX_TOKENS=8192
TEMPERATURE=0.5
Example .env File
Complete example configuration:
# =============================================================================
# OHMind Environment Configuration
# =============================================================================
# -----------------------------------------------------------------------------
# LLM Configuration (choose one provider)
# -----------------------------------------------------------------------------
# Option 1: OpenAI-Compatible API (recommended)
OPENAI_COMPATIBLE_API_KEY=sk-your-api-key
OPENAI_COMPATIBLE_BASE_URL=https://api.provider.com/v1
OPENAI_COMPATIBLE_MODEL=gpt-4o
OPENAI_COMPATIBLE_EMBEDDING_MODEL=text-embedding-3-large
# Option 2: Direct OpenAI
# OPENAI_API_KEY=sk-your-openai-key
# Option 3: Azure OpenAI
# AZURE_OPENAI_API_KEY=your-azure-key
# AZURE_OPENAI_ENDPOINT=https://your-resource.openai.azure.com/
# -----------------------------------------------------------------------------
# Workspace Configuration
# -----------------------------------------------------------------------------
OHMind_workspace=/data/ohmind_workspace
WORKSPACE_ROOT=${OHMind_workspace}
HEM_SAVE_PATH=${OHMind_workspace}/HEM
QM_WORK_DIR=${OHMind_workspace}/ORCA
MD_WORK_DIR=${OHMind_workspace}/GROMACS
MULTIWFN_WORK_DIR=${OHMind_workspace}/Multiwfn
# -----------------------------------------------------------------------------
# Vector Database (Qdrant)
# -----------------------------------------------------------------------------
# Local mode (recommended for single-user)
QDRANT_PATH=${OHMind_workspace}/qdrant_db
# Server mode (uncomment for multi-user)
# QDRANT_URL=http://localhost:6333
# QDRANT_API_KEY=
# -----------------------------------------------------------------------------
# External Services
# -----------------------------------------------------------------------------
TAVILY_API_KEY=tvly-dev-your-key
HUGGINGFACE_TOKEN=
# -----------------------------------------------------------------------------
# External Software Paths
# -----------------------------------------------------------------------------
OHMind_ORCA=/opt/orca/orca
OHMind_MPI=/usr/local/openmpi/bin
MULTIWFN_PATH=/opt/multiwfn/Multiwfn
# -----------------------------------------------------------------------------
# MCP Configuration
# -----------------------------------------------------------------------------
MCP_CONFIG_PATH=/path/to/OHMind/mcp.json
# -----------------------------------------------------------------------------
# Server Configuration
# -----------------------------------------------------------------------------
API_HOST=0.0.0.0
API_PORT=8000
ALLOWED_ORIGINS=http://localhost:3000,http://localhost:3001
# -----------------------------------------------------------------------------
# Application Settings
# -----------------------------------------------------------------------------
LOG_LEVEL=INFO
MAX_TOKENS=4096
TEMPERATURE=0.7
# -----------------------------------------------------------------------------
# LangSmith Tracing (optional)
# -----------------------------------------------------------------------------
LANGCHAIN_TRACING_V2=false
LANGCHAIN_API_KEY=
LANGCHAIN_PROJECT=hem-design-agents
Environment Variable Precedence
When the same variable is defined in multiple places:
- Shell environment (highest priority)
- Component-specific .env (
OHMind_agent/.env,OHMind_ui/.env) - Root .env (lowest priority)
# Example: Override for a single command
OHMind_workspace=/tmp/test_workspace python -m OHMind_cli
See Also
- Configuration Overview - Configuration system overview
- MCP Configuration - MCP server setup
- LLM Providers - Provider-specific details
- Workspace Setup - Directory structure
- Installation Issues - Common setup problems
Memory, persistence, and recovery settings
The Memory and Persistence reference lists DURABLE_STATE_ENABLED, database URLs, all MEMORY_* controls, ACTIVE_POLICY_VERSION, RECOVERY_POLICY_DIRECTORY, RESULTS_ROOT, and CASE_STUDY_ROOT with source defaults. Both durable state and memory are disabled by default.