Add support for no-cache option in Docker build scripts. Update build-docker.ps1 and build-docker.sh to include --no-cache flag when PISCAL_BUILD_NO_CACHE environment variable is set, improving build flexibility.

.claude/settings.local.json

@@ -0,0 +1,11 @@
+{
+  "permissions": {
+    "allow": [
+      "Bash(git update-index:*)",
+      "Bash(pwsh -File \"D:\\\\repos\\\\piscal\\\\build-docker.ps1\")",
+      "Bash(bash:*)",
+      "Bash(ls:*)",
+      "Bash(git check-ignore:*)"
+    ]
+  }
+}

.dockerignore

@@ -0,0 +1,65 @@
+# Git files
+.git
+.github
+.gitignore
+.gitattributes
+
+# Documentation
+*.md
+README*
+CHANGELOG*
+LICENSE*
+
+# Build scripts (not needed in container)
+build-docker*.ps1
+build-docker*.sh
+
+# Environment and credential files (SECURITY)
+.env
+.env.*
+*.env
+.env.local
+.env.production
+.env.development
+*.secrets
+credentials.txt
+passwords.txt
+*.key
+*.pem
+*.crt
+*.pfx
+
+# IDE and editor files
+.vscode
+.idea
+*.swp
+*.swo
+*~
+.DS_Store
+
+# Build artifacts
+*.log
+*.tmp
+.docker-build/
+dist/
+build/
+out/
+
+# Test files
+test/
+tests/
+*.test.js
+*.spec.js
+
+# CI/CD files
+.github/
+.gitlab-ci.yml
+.travis.yml
+Jenkinsfile
+
+# Docker files (we only need Dockerfile)
+docker-compose*.yml
+.dockerignore
+
+# Claude Code
+.claude/

.gitignore

@@ -32,3 +32,25 @@ piscal
 *~
 .DS_Store
 *.bak
+
+# Docker build artifacts
+*.log
+.docker-build/
+
+# Environment files (never commit credentials)
+.env
+.env.*
+.env.local
+.env.production
+.env.development
+*.env
+
+# Credential files (SECURITY - never commit these)
+credentials.txt
+passwords.txt
+.piscal-build.env
+*.secrets
+*.key
+*.pem
+*.crt
+*.pfx

.piscal-build.env.example

@@ -0,0 +1,4 @@
+# Copy to .piscal-build.env and set your production password.
+# .piscal-build.env is gitignored - never commit it.
+#
+# PISCAL_SSH_PASSWORD=your_secure_password

Dockerfile

@@ -1,29 +1,60 @@
-#Download base image
+# Multi-stage Dockerfile for PISCAL
-FROM ubuntu:latest
+# Stage 1: Build stage - Compile PISCAL executable from Fortran sources
+FROM ubuntu:latest AS builder
 
-# Install and update software
+# Install build dependencies
 RUN set -xe \
 	&& apt-get update \
-	&& apt-get upgrade -y \
+	&& apt-get install --no-install-recommends -y \
-	# SSHD install
+		make \
-	&& apt-get install --no-install-recommends -y openssh-server sudo \
+		xutils-dev \
-	# Piscal reqs
+		gfortran \
-	&& apt-get install make -y \
-	&& apt-get install xutils-dev -y \
-	&& apt-get install gfortran -y \
-	&& apt-get install libopenmpi-dev -y \
-	# utils
-	&& apt-get install iproute2 -y \
-	&& apt-get install vim -y \
-	# cleanup
 	&& apt-get autoclean -y \
 	&& apt-get autoremove -y
 
-# configure sshd, copied from wataken44/ubuntu-latest-sshd
+# Copy source files from multiple directories
+COPY leafres/testarea/ /build/leafres/testarea/
+COPY dataassim/math/optimization/ /build/dataassim/math/optimization/
+COPY dataassim/math/othersupmath/ /build/dataassim/math/othersupmath/
+COPY dataassim/math/algebra/ /build/dataassim/math/algebra/
+COPY dataassim/math/specialfuncs/ /build/dataassim/math/specialfuncs/
+COPY dataassim/math/nonlinsystems/ /build/dataassim/math/nonlinsystems/
+COPY leafres/testrun/Makefile /build/leafres/testrun/Makefile
+
+# Build the executable
+WORKDIR /build/leafres/testrun
+RUN make clean || true
+RUN make
+
+# Stage 2: Runtime stage - Create minimal application container
+FROM ubuntu:latest
+
+# Build arguments for configurable credentials and paths (v1 VM layout)
+ARG SSH_USERNAME=piscaladmin
+ARG SSH_PASSWORD=piscaladmin
+ARG SSH_GROUP=piscaladmin
+ARG STORAGE_PATH=/home/piscaladmin/LeafWeb_storage
+ARG PISCAL_EXECUTABLE=/home/piscaladmin/piscal_executable/piscal
+
+# Install runtime dependencies only
 RUN set -xe \
-    && groupadd launcher \
+	&& apt-get update \
-    && useradd -g launcher -G sudo -m -s /bin/bash launcher \
+	&& apt-get upgrade -y \
-    && echo 'launcher:launcher' | chpasswd
+	&& apt-get install --no-install-recommends -y \
+		openssh-server \
+		sudo \
+		iproute2 \
+		vim \
+		wget \
+		libgfortran5 \
+	&& apt-get autoclean -y \
+	&& apt-get autoremove -y
+
+# Configure SSH server with parameterized credentials
+RUN set -xe \
+	&& groupadd ${SSH_GROUP} \
+	&& useradd -g ${SSH_GROUP} -G sudo -m -s /bin/bash ${SSH_USERNAME} \
+	&& echo "${SSH_USERNAME}:${SSH_PASSWORD}" | chpasswd
 
 RUN set -xe \
 	&& sed -i -e 's/#PasswordAuthentication.*/PasswordAuthentication yes/g' /etc/ssh/sshd_config \
@@ -31,27 +62,43 @@ RUN set -xe \
 	&& sed 's@session\s*required\s*pam_loginuid.so@session optional pam_loginuid.so@g' -i /etc/pam.d/sshd
 
 RUN set -xe \
-    && chown -R launcher:launcher /home/launcher 
+	&& chown -R ${SSH_USERNAME}:${SSH_GROUP} /home/${SSH_USERNAME}
 
-# fix for SSHD - "Missing privilege separation directory: /run/sshd"
+# Fix for SSHD - "Missing privilege separation directory: /run/sshd"
 RUN set -xe \
 	&& mkdir /run/sshd
 
-##### add user l2g
+# v1 VM layout: LeafWeb contains scripts + project directories
-# RUN set -xe \
+# Create LeafWeb (scripts and job dirs), piscal_executable, and storage
-#     && groupadd l2g \
+RUN set -xe \
-#     && useradd -g l2g -G sudo -m -s /bin/bash l2g \
+	&& mkdir -p /home/${SSH_USERNAME}/LeafWeb \
-#     && echo 'l2g:pwdpwd' | chpasswd
+	&& mkdir -p /home/${SSH_USERNAME}/piscal_executable \
-# RUN set -xe \
+	&& chown -R ${SSH_USERNAME}:${SSH_GROUP} /home/${SSH_USERNAME}/LeafWeb \
-#     && chown -R l2g:l2g /home/l2g 
+	&& chown -R ${SSH_USERNAME}:${SSH_GROUP} /home/${SSH_USERNAME}/piscal_executable
-# RUN set -xe \
-# 	&& apt-get install nano
-#####
 
-ADD piscal-manager /srv
+# Create storage directory structure with proper ownership
-ADD leafres/testrun/piscal /srv
+RUN set -xe \
-#RUN chmod R +x /srv/*.sh
+	&& mkdir -p ${STORAGE_PATH}/input \
-WORKDIR /srv
+	&& mkdir -p ${STORAGE_PATH}/output \
+	&& chown -R ${SSH_USERNAME}:${SSH_GROUP} ${STORAGE_PATH}
+
+# Copy compiled executable and scripts to staging dir (COPY can't use ARG in dest)
+COPY --from=builder /build/leafres/testrun/piscal /tmp/piscal
+COPY piscal-manager/piscal_launcher.sh piscal-manager/piscal_manager.sh piscal-manager/subdir_year.sh piscal-manager/README.txt /tmp/leafweb/
+
+# Install to user's home (supports custom SSH_USERNAME)
+RUN set -xe \
+	&& cp /tmp/piscal /home/${SSH_USERNAME}/piscal_executable/piscal \
+	&& chown ${SSH_USERNAME}:${SSH_GROUP} /home/${SSH_USERNAME}/piscal_executable/piscal \
+	&& cp /tmp/leafweb/* /home/${SSH_USERNAME}/LeafWeb/ \
+	&& echo "piscal_executable=\"${PISCAL_EXECUTABLE}\"" > /home/${SSH_USERNAME}/LeafWeb/piscal_launcher.cfg \
+	&& echo "storage_directory=\"${STORAGE_PATH}\"" >> /home/${SSH_USERNAME}/LeafWeb/piscal_launcher.cfg \
+	&& chown ${SSH_USERNAME}:${SSH_GROUP} /home/${SSH_USERNAME}/LeafWeb/* \
+	&& find /home/${SSH_USERNAME}/LeafWeb -name "*.sh" -type f -exec sed -i 's/\r$//' {} \; \
+	&& chmod +x /home/${SSH_USERNAME}/LeafWeb/*.sh || true \
+	&& rm -rf /tmp/piscal /tmp/leafweb
+
+WORKDIR /home/${SSH_USERNAME}/LeafWeb
 
 EXPOSE 22
 CMD ["/usr/sbin/sshd", "-D"]

README-Docker.md

@@ -0,0 +1,316 @@
+# PISCAL Docker Build Guide
+
+This guide explains how to build and run PISCAL Docker images.
+
+## Prerequisites
+
+- Docker installed and running
+- Git (for version tagging)
+- PowerShell (Windows) or Bash (Linux/Mac)
+
+## Building the Image
+
+**Windows (PowerShell):**
+```powershell
+.\build-docker.ps1
+```
+
+**Linux/Mac (Bash):**
+```bash
+./build-docker.sh
+```
+
+The build script automatically creates a versioned image with:
+- `piscal:YYYYMMDD-gitsha` (e.g., `piscal:20260316-216cd3f`)
+- `piscal:latest`
+- `piscal:dev`
+
+## Default Credentials
+
+The image is built with default credentials:
+
+- **Username:** `piscaladmin`
+- **Password:** `piscaladmin`
+- **Storage Path:** `/home/piscaladmin/LeafWeb_storage`
+
+**Security Note:** Change the password after deployment for production use. You can change it by:
+- SSHing into the container and running: `passwd piscaladmin`
+- Or rebuilding with custom credentials using Docker build arguments (see Advanced section)
+
+## Running the Container
+
+```bash
+# Start container
+docker run -d -p 2222:22 --name piscal-server piscal:latest
+
+# SSH into container
+ssh -p 2222 piscaladmin@localhost
+# Password: piscaladmin
+
+# Stop and remove
+docker stop piscal-server
+docker rm piscal-server
+```
+
+## Container Configuration
+
+### Build Arguments
+
+The Dockerfile accepts these build arguments if you need to customize:
+
+| Argument | Default | Description |
+|----------|---------|-------------|
+| `SSH_USERNAME` | `piscaladmin` | SSH username for container access |
+| `SSH_PASSWORD` | `piscaladmin` | SSH password for container access |
+| `SSH_GROUP` | `piscaladmin` | Primary group for SSH user |
+| `STORAGE_PATH` | `/home/piscaladmin/LeafWeb_storage` | Storage directory for PISCAL data |
+| `PISCAL_EXECUTABLE` | `/home/piscaladmin/piscal_executable/piscal` | Path to PISCAL executable |
+
+### v1 Directory Layout (VM-compatible)
+
+The image uses the v1 layout expected by the LeafWeb client:
+
+```
+/home/piscaladmin/
+├── LeafWeb/                      # Scripts + project directories
+│   ├── piscal_launcher.cfg
+│   ├── piscal_launcher.sh
+│   ├── piscal_manager.sh
+│   ├── subdir_year.sh
+│   ├── README.txt
+│   └── <project_name>/            # Job dirs (e.g. 280_CinnamomumbodinieriLévl)
+├── LeafWeb_storage/
+│   ├── input/
+│   └── output/
+└── piscal_executable/
+    └── piscal
+```
+
+### Port Mapping
+
+- Container exposes port `22` for SSH
+- Map to host port as needed: `-p <host_port>:22`
+- Default examples use port `2222` to avoid conflicts with host SSH
+
+## Advanced Usage
+
+### Baking In a Production Password
+
+To use a custom password without passing it on the command line:
+
+**Option 1: `.piscal-build.env` (recommended)**
+
+```bash
+cp .piscal-build.env.example .piscal-build.env
+# Edit .piscal-build.env and set: PISCAL_SSH_PASSWORD=your_secure_password
+./build-docker.sh   # or .\build-docker.ps1
+```
+
+The build scripts automatically load `.piscal-build.env` (gitignored) and pass the password to the Docker build.
+
+**Option 2: Environment variable**
+
+```bash
+export PISCAL_SSH_PASSWORD="your_secure_password"
+./build-docker.sh
+```
+
+**Option 3: Direct build-arg**
+
+```bash
+docker build --build-arg SSH_PASSWORD=custompass -t piscal:custom .
+```
+
+### Custom Storage Path
+
+```bash
+docker build \
+  --build-arg STORAGE_PATH=/data/piscal \
+  -t piscal:custom \
+  .
+```
+
+### Mounting External Storage
+
+Mount a host directory for persistent storage:
+
+```bash
+docker run -d -p 2222:22 \
+  -v /path/on/host:/home/piscaladmin/LeafWeb_storage \
+  --name piscal-server \
+  piscal:latest
+```
+
+## Troubleshooting
+
+### Build Issues
+
+**Problem:** Docker build fails with "permission denied"
+```bash
+# Solution: Ensure Docker daemon is running
+docker ps
+```
+
+**Problem:** Git not found during build
+```bash
+# Solution: Install git or build without versioning
+docker build -t piscal:latest .
+```
+
+### Runtime Issues
+
+**Problem:** Cannot SSH into container
+```bash
+# Check if container is running
+docker ps
+
+# Check container logs
+docker logs piscal-server
+
+# Verify SSH service
+docker exec piscal-server service ssh status
+```
+
+**Problem:** Storage directory permission errors
+```bash
+# Verify ownership inside container
+docker exec piscal-server ls -la /home/piscaladmin/LeafWeb_storage
+```
+
+**Problem:** Port conflict on 2222
+```bash
+# Use a different port
+docker run -d -p 2223:22 --name piscal-server piscal:latest
+ssh -p 2223 piscaladmin@localhost
+```
+
+## Version Management
+
+### Listing Images
+
+```bash
+docker images | grep piscal
+```
+
+### Removing Old Images
+
+```bash
+# Remove specific version
+docker rmi piscal:20260316-216cd3f
+
+# Remove all except latest
+docker images | grep piscal | grep -v latest | awk '{print $3}' | xargs docker rmi
+```
+
+## Security Best Practices
+
+### 1. Change Default Password
+
+After deploying, always change the default password:
+
+```bash
+# SSH into container
+ssh -p 2222 piscaladmin@localhost
+
+# Change password
+passwd piscaladmin
+```
+
+### 2. Use SSH Keys
+
+For better security, disable password authentication and use SSH keys:
+
+```bash
+# Copy your public key to the container
+ssh-copy-id -p 2222 piscaladmin@localhost
+
+# Disable password authentication (optional)
+docker exec piscal-server sed -i 's/PasswordAuthentication yes/PasswordAuthentication no/' /etc/ssh/sshd_config
+docker exec piscal-server service ssh restart
+```
+
+### 3. Firewall Rules
+
+Restrict SSH access with firewall rules:
+
+```bash
+# Example: Allow only from specific IP
+iptables -A INPUT -p tcp -s 192.168.1.100 --dport 2222 -j ACCEPT
+iptables -A INPUT -p tcp --dport 2222 -j DROP
+```
+
+### 4. Environment Variables for Secrets
+
+Store credentials as environment variables instead of hardcoding:
+
+```bash
+export PISCAL_USER="piscaladmin"
+export PISCAL_PASS="secure_password"
+
+docker build \
+  --build-arg SSH_USERNAME="$PISCAL_USER" \
+  --build-arg SSH_PASSWORD="$PISCAL_PASS" \
+  -t piscal:latest .
+```
+
+## Integration with CI/CD
+
+### Example: GitHub Actions
+
+```yaml
+name: Build PISCAL Docker Image
+
+on:
+  push:
+    branches: [main]
+
+jobs:
+  build:
+    runs-on: ubuntu-latest
+    steps:
+      - uses: actions/checkout@v2
+
+      - name: Build Docker image
+        run: ./build-docker.sh
+
+      - name: Push to registry
+        run: |
+          docker tag piscal:latest myregistry/piscal:latest
+          docker push myregistry/piscal:latest
+```
+
+### Example: Jenkins
+
+```groovy
+pipeline {
+    agent any
+
+    stages {
+        stage('Build') {
+            steps {
+                sh './build-docker.sh'
+            }
+        }
+
+        stage('Deploy') {
+            steps {
+                sh 'docker tag piscal:latest myregistry/piscal:latest'
+                sh 'docker push myregistry/piscal:latest'
+            }
+        }
+    }
+}
+```
+
+## Additional Resources
+
+- [Docker Documentation](https://docs.docker.com/)
+- [Docker Security Best Practices](https://docs.docker.com/engine/security/)
+- [SSH Hardening Guide](https://www.ssh.com/academy/ssh/security)
+
+## Support
+
+For issues or questions:
+1. Check the troubleshooting section above
+2. Review container logs: `docker logs piscal-server`
+3. Inspect container: `docker exec -it piscal-server /bin/bash`

README-V1.md

@@ -0,0 +1,59 @@
+# v1 VM Deployment (LeafWeb Layout)
+
+This branch configures PISCAL for deployment on a VM matching the layout used by `piscal.eastus.cloudapp.azure.com`, so the LeafWeb client can access jobs and storage at the expected paths.
+
+## Directory Layout
+
+```
+/home/piscaladmin/
+├── LeafWeb/                      # Scripts + project directories
+│   ├── piscal_launcher.cfg       # Config (piscal_executable, storage paths)
+│   ├── piscal_launcher.sh
+│   ├── piscal_manager.sh
+│   ├── subdir_year.sh
+│   ├── README.txt
+│   ├── 280_CinnamomumbodinieriLévl/   # Project dirs (input/, output/, run/, etc.)
+│   ├── 311_AnnaAsaday3high/
+│   └── ...
+├── LeafWeb_storage/              # Shared storage for client
+│   ├── input/
+│   └── output/
+├── piscal/                       # Source (optional)
+└── piscal_executable/            # Compiled binary
+    └── piscal
+```
+
+## Deployment
+
+**Docker (recommended):** The Docker image uses this layout by default. See [README-Docker.md](README-Docker.md).
+
+**Manual VM deployment:** Copy scripts to LeafWeb and the compiled `piscal` binary to `piscal_executable/`:
+
+```bash
+ssh piscaladmin@host 'mkdir -p ~/LeafWeb ~/piscal_executable ~/LeafWeb_storage/input ~/LeafWeb_storage/output'
+scp piscal-manager/*.cfg piscal-manager/*.sh piscal-manager/README.txt piscaladmin@host:~/LeafWeb/
+scp leafres/testrun/piscal piscaladmin@host:~/piscal_executable/
+ssh piscaladmin@host 'chmod +x ~/LeafWeb/*.sh'
+```
+
+## Configuration
+
+`piscal_launcher.cfg` uses VM paths:
+
+- `piscal_executable="/home/piscaladmin/piscal_executable/piscal"`
+- `storage_directory="/home/piscaladmin/LeafWeb_storage"`
+
+Adjust if your VM uses different locations.
+
+## Running Jobs
+
+From `~/LeafWeb`:
+
+```bash
+cd ~/LeafWeb
+./piscal_manager.sh -d 280_CinnamomumbodinieriLévl -s -p C3_photosynthesis_leafweb
+./piscal_manager.sh -d 280_CinnamomumbodinieriLévl   # status
+./piscal_manager.sh -d 280_CinnamomumbodinieriLévl -c   # cleanup
+```
+
+The `-d` argument is the project directory name (a subdir of LeafWeb).

README.md

@@ -0,0 +1,162 @@
+# PISCAL
+
+PISCAL is a Fortran-based photosynthesis calculation tool for analyzing leaf-level gas exchange data. It supports C3, C4, and CAM photosynthetic pathways and provides parameter optimization for photosynthesis models.
+
+## Quick Start with Docker
+
+### Build the Docker Image
+
+**Windows (PowerShell):**
+```powershell
+.\build-docker.ps1
+```
+
+**Linux/Mac (Bash):**
+```bash
+./build-docker.sh
+```
+
+### Run the Container
+
+```bash
+# Start container
+docker run -d -p 2222:22 --name piscal-server piscal:latest
+
+# SSH into container
+ssh -p 2222 piscaladmin@localhost
+# Password: piscaladmin
+```
+
+For production builds with a custom password, copy `.piscal-build.env.example` to `.piscal-build.env` and set `PISCAL_SSH_PASSWORD`. See [README-Docker.md](README-Docker.md).
+
+### Full Docker Documentation
+
+See [README-Docker.md](README-Docker.md) for complete Docker build and deployment documentation, including:
+- Container configuration
+- Security best practices
+- Troubleshooting
+- CI/CD integration examples
+
+## Project Structure
+
+```
+piscal/
+├── Dockerfile                    # Multi-stage Docker build configuration
+├── build-docker.ps1              # Build script (Windows/PowerShell)
+├── build-docker.sh               # Build script (Linux/Mac/Bash)
+├── README-Docker.md              # Comprehensive Docker documentation
+│
+├── leafres/                      # Leaf response calculation modules
+│   ├── testarea/                 # Test area source files
+│   └── testrun/                  # Test run configuration and Makefile
+│
+├── dataassim/                    # Data assimilation and optimization
+│   └── math/                     # Mathematical libraries
+│       ├── optimization/         # Optimization algorithms
+│       ├── othersupmath/         # Supporting mathematical functions
+│       ├── algebra/              # Linear algebra routines
+│       ├── specialfuncs/         # Special mathematical functions
+│       └── nonlinsystems/        # Nonlinear system solvers
+│
+└── piscal-manager/               # Container management scripts
+    ├── piscal_manager.sh         # Job orchestration script
+    ├── piscal_launcher.sh        # Execution wrapper
+    ├── subdir_year.sh            # Output organization utility
+    ├── piscal_launcher.cfg       # Configuration (reference for non-Docker)
+    └── README.txt                # Manager scripts documentation
+```
+
+## Building from Source (Non-Docker)
+
+PISCAL is written in Fortran and requires:
+- `gfortran` (GNU Fortran compiler)
+- `make`
+- `xutils-dev`
+
+To build manually:
+```bash
+cd leafres/testrun
+make clean
+make
+```
+
+The compiled executable will be located at `leafres/testrun/piscal`.
+
+## Photosynthetic Pathway Support
+
+PISCAL supports three photosynthetic pathway types:
+- **C3_photosynthesis_leafweb** - C3 pathway (default)
+- **C4_photosynthesis_leafweb** - C4 pathway
+- **CAM_photosynthesis_leafweb** - CAM pathway
+
+Specify the pathway type in the `piscal.cfg` configuration file.
+
+## Input and Output
+
+### Input Files
+Place leaf gas exchange data files (CSV format) in the `input/` directory. See `piscal-manager/README.txt` for input file format details.
+
+### Output Structure
+PISCAL generates organized output in the following structure:
+```
+output/
+├── clninput/                     # Cleaned input data
+└── fitresult/                    # Optimization results
+    ├── touser/                   # User-facing results
+    │   ├── cntrlbestparameters.csv
+    │   ├── errormessage
+    │   └── warningmessage
+    └── nottouser/                # Internal/storage results
+```
+
+## Usage with piscal-manager Scripts
+
+The container includes management scripts for job orchestration:
+
+```bash
+# Start a job
+./piscal_manager.sh -d /path/to/workdir -s -p C3_photosynthesis_leafweb
+
+# Check job status
+./piscal_manager.sh -d /path/to/workdir
+
+# Cleanup completed job
+./piscal_manager.sh -d /path/to/workdir -c
+```
+
+See `piscal-manager/README.txt` for detailed script usage.
+
+## Version History
+
+Images are automatically tagged with:
+- `piscal:YYYYMMDD-gitsha` - Date and commit-based version
+- `piscal:latest` - Latest build
+- `piscal:dev` - Development alias
+
+## Security Notes
+
+**Default Credentials:**
+- Username: `piscaladmin`
+- Password: `piscaladmin`
+
+**Important:** Always change the default password after deployment:
+```bash
+ssh -p 2222 piscaladmin@localhost
+passwd piscaladmin
+```
+
+See [README-Docker.md](README-Docker.md) for comprehensive security best practices.
+
+## License
+
+[Add license information here]
+
+## Contributing
+
+[Add contribution guidelines here]
+
+## Support
+
+For Docker-related issues, see the troubleshooting section in [README-Docker.md](README-Docker.md).
+
+For PISCAL algorithm or calculation issues, refer to `piscal-manager/README.txt`.

TODO.md

@@ -0,0 +1,3 @@
+# TODO
+
+- [ ] **LeafWeb_storage sunset** – Migrate away from the LeafWeb_storage directory (input/output files) to SQL-backed storage. Data can be reconstituted from SQL as needed.

build-docker.ps1

@@ -0,0 +1,59 @@
+#!/usr/bin/env pwsh
+# Build script for PISCAL Docker image with automatic versioning
+
+$ErrorActionPreference = "Stop"
+
+# Load password from .piscal-build.env if it exists (gitignored)
+if (Test-Path .piscal-build.env) {
+    Get-Content .piscal-build.env | ForEach-Object {
+        if ($_ -match '^\s*([^#][^=]+)=(.*)$') {
+            [Environment]::SetEnvironmentVariable($matches[1].Trim(), $matches[2].Trim(), 'Process')
+        }
+    }
+}
+
+# Generate version tag: YYYYMMDD-gitsha
+$DateTag = Get-Date -Format "yyyyMMdd"
+$GitSha = (git rev-parse --short HEAD).Trim()
+$Version = "$DateTag-$GitSha"
+
+Write-Host "Building PISCAL Docker image..." -ForegroundColor Cyan
+Write-Host "Version: $Version" -ForegroundColor Cyan
+Write-Host ""
+
+# Build args: use PISCAL_SSH_PASSWORD if set (from env or .piscal-build.env)
+$BuildArgs = @("-t", "piscal:$Version", "-t", "piscal:latest", "-t", "piscal:dev")
+if ($env:PISCAL_SSH_PASSWORD) {
+    $BuildArgs += "--build-arg", "SSH_PASSWORD=$($env:PISCAL_SSH_PASSWORD)"
+}
+if ($env:PISCAL_BUILD_NO_CACHE) {
+    $BuildArgs += "--no-cache"
+}
+docker build @BuildArgs .
+
+if ($LASTEXITCODE -eq 0) {
+    Write-Host ""
+    Write-Host "Successfully built:" -ForegroundColor Green
+    Write-Host "  - piscal:$Version" -ForegroundColor Green
+    Write-Host "  - piscal:latest" -ForegroundColor Green
+    Write-Host "  - piscal:dev" -ForegroundColor Green
+    Write-Host ""
+    if ($env:PISCAL_SSH_PASSWORD) {
+        Write-Host "Credentials (from PISCAL_SSH_PASSWORD / .piscal-build.env):" -ForegroundColor Cyan
+        Write-Host "  Username: piscaladmin" -ForegroundColor Cyan
+        Write-Host "  Password: (custom)" -ForegroundColor Cyan
+    } else {
+        Write-Host "Default credentials (v1 layout):" -ForegroundColor Cyan
+        Write-Host "  Username: piscaladmin" -ForegroundColor Cyan
+        Write-Host "  Password: piscaladmin" -ForegroundColor Cyan
+    }
+    Write-Host "  LeafWeb:  /home/piscaladmin/LeafWeb (scripts + project dirs)" -ForegroundColor Cyan
+    Write-Host "  Storage:  /home/piscaladmin/LeafWeb_storage" -ForegroundColor Cyan
+    Write-Host "  Executable: /home/piscaladmin/piscal_executable/piscal" -ForegroundColor Cyan
+    Write-Host ""
+    Write-Host "To run: docker run -d -p 2222:22 --name piscal-server piscal:latest" -ForegroundColor Yellow
+    Write-Host "To SSH: ssh -p 2222 piscaladmin@localhost" -ForegroundColor Yellow
+} else {
+    Write-Host "Build failed!" -ForegroundColor Red
+    exit $LASTEXITCODE
+}

build-docker.sh

@@ -1,4 +1,51 @@
 #!/bin/bash
+# Build script for PISCAL Docker image with automatic versioning
 
-sudo docker build -t piscal-server:latest .
+set -e
-#sudo docker run -it --rm -p 2222:22 --name my-piscal-server piscal-server
+
+# Load password from .piscal-build.env if it exists (gitignored)
+if [ -f .piscal-build.env ]; then
+  set -a
+  source .piscal-build.env
+  set +a
+fi
+
+# Generate version tag: YYYYMMDD-gitsha
+DATE_TAG=$(date +%Y%m%d)
+GIT_SHA=$(git rev-parse --short HEAD)
+VERSION="${DATE_TAG}-${GIT_SHA}"
+
+echo "Building PISCAL Docker image..."
+echo "Version: ${VERSION}"
+echo ""
+
+# Build args: use PISCAL_SSH_PASSWORD if set (from env or .piscal-build.env)
+BUILD_ARGS=(-t "piscal:${VERSION}" -t piscal:latest -t piscal:dev)
+if [ -n "${PISCAL_SSH_PASSWORD:-}" ]; then
+  BUILD_ARGS+=(--build-arg "SSH_PASSWORD=${PISCAL_SSH_PASSWORD}")
+fi
+[ -n "${PISCAL_BUILD_NO_CACHE:-}" ] && BUILD_ARGS+=(--no-cache)
+
+docker build "${BUILD_ARGS[@]}" .
+
+echo ""
+echo "Successfully built:"
+echo "  - piscal:${VERSION}"
+echo "  - piscal:latest"
+echo "  - piscal:dev"
+echo ""
+if [ -n "${PISCAL_SSH_PASSWORD:-}" ]; then
+  echo "Credentials (from PISCAL_SSH_PASSWORD / .piscal-build.env):"
+  echo "  Username: piscaladmin"
+  echo "  Password: (custom)"
+else
+  echo "Default credentials (v1 layout):"
+  echo "  Username: piscaladmin"
+  echo "  Password: piscaladmin"
+fi
+echo "  LeafWeb:  /home/piscaladmin/LeafWeb (scripts + project dirs)"
+echo "  Storage:  /home/piscaladmin/LeafWeb_storage"
+echo "  Executable: /home/piscaladmin/piscal_executable/piscal"
+echo ""
+echo "To run: docker run -d -p 2222:22 --name piscal-server piscal:latest"
+echo "To SSH: ssh -p 2222 piscaladmin@localhost"

piscal-manager/piscal_launcher.cfg

@@ -1,2 +1,10 @@
+# v1 VM-compatible configuration
+# Deploy this file to /home/piscaladmin/LeafWeb/ alongside piscal_launcher.sh,
+# piscal_manager.sh, and subdir_year.sh. Project directories (e.g. 280_*,
+# 311_*) live as subdirs of LeafWeb.
+#
+# For Docker builds, this file is NOT used; the Dockerfile generates
+# Docker builds generate this file in LeafWeb at build time.
+
 piscal_executable="/home/piscaladmin/piscal_executable/piscal"
 storage_directory="/home/piscaladmin/LeafWeb_storage"

piscal-manager/piscal_launcher.sh

@@ -19,9 +19,17 @@ cleaned_input_directory_name="clninput"
 touser_directory_name="fitresult/touser"
 nottouser_directory_name="fitresult/nottouser"
 
-# import the settings from piscal.cfg
+# import the settings from piscal_launcher.cfg
 # $piscal_executable and $storage_directory
-. "$base_directory/piscal_launcher.cfg"
+piscal_launcher_cfg="$base_directory/piscal_launcher.cfg"
+if [ ! -f "$piscal_launcher_cfg" ]; then
+    piscal_launcher_cfg="/srv/piscal_launcher.cfg"
+fi
+if [ ! -f "$piscal_launcher_cfg" ]; then
+    echo "piscal_launcher.cfg not found"
+    exit 1
+fi
+. "$piscal_launcher_cfg"
 
 while getopts "hd:f:u:t" opt; do
     case "$opt" in
@@ -84,10 +92,11 @@ if [ ! -d "$run_directory" ]; then
 fi
 
 # run piscal
-pushd $run_directory >> /dev/null
+pushd "$run_directory" >> /dev/null
 
 if [ -z "$test_output_directory" ]; then
-    eval $piscal_executable
+    # `piscal_executable` comes from a cfg file and may include args.
+    eval "$piscal_executable"
 else
     cp -r "$test_output_directory"/* "$output_directory_base"/
 fi
@@ -100,11 +109,14 @@ if [ -z "$suppress_storage_copy" ]; then
     cp "$output_directory_nottouser"/* "$storage_directory"/output/ 2>/dev/null
     cp "$cleaned_input_directory"/* "$storage_directory"/input/ 2>/dev/null
 
-    mv_script=$base_directory/subdir_year.sh
+    mv_script="$base_directory/subdir_year.sh"
-    pushd "$storage_directory"/output >> /dev/null
+    if [ ! -f "$mv_script" ]; then
+        mv_script="/srv/subdir_year.sh"
+    fi
+    pushd "$storage_directory/output" >> /dev/null
     "$mv_script"
     popd >> /dev/null
-    pushd "$storage_directory"/input >> /dev/null
+    pushd "$storage_directory/input" >> /dev/null
     "$mv_script"
     popd >> /dev/null
 fi

piscal-manager/piscal_manager.sh

@@ -75,24 +75,56 @@ if [ -z "$directory_name" ]; then
     echo "directory name required (-d)"
     exit 1
 fi
-working_directory="$base_directory/$directory_name"
+candidate_base_directory="$base_directory/$directory_name"
+
+# Resolve the real working directory by probing for an input/ directory.
+# This makes the job orchestration resilient when containers create jobs under
+# a different root (e.g. $HOME/LeafWeb) than where the manager scripts live.
+working_directory=""
+for candidate in \
+    "$candidate_base_directory" \
+    "$HOME/LeafWeb/$directory_name" \
+    "$HOME/$directory_name" \
+    "$PWD/$directory_name" \
+    "/srv/$directory_name"
+do
+    if [ -d "$candidate/$input_directory_name" ] && [ -w "$candidate" ]; then
+        working_directory="$candidate"
+        break
+    fi
+done
+
+# If no candidates match, fall back to the historical behavior so errors remain explainable.
+if [ -z "$working_directory" ]; then
+    working_directory="$candidate_base_directory"
+fi
+
+input_directory="$working_directory/$input_directory_name"
+pid_path="$working_directory/$pid_filename"
+
+# Preserve fail-loud behavior for launch and status operations.
+# Cleanup/kill are handled idempotently further below.
+if [ "$task" = "launch" ] || [ "$task" = "get_status" ] || [ "$task" = "get_status_cleaned_input" ]; then
     if [ ! -d "$working_directory" ]; then
         echo "working directory $working_directory not found"
         exit 1
     fi
-input_directory="$working_directory/$input_directory_name"
+    if [ ! -w "$working_directory" ]; then
+        echo "working directory $working_directory is not writable"
+        exit 1
+    fi
     if [ ! -d "$input_directory" ]; then
         echo "input directory $input_directory not found"
         exit 1
     fi
-pid_path="$working_directory/$pid_filename"
+fi
 
 ## Process task
 if [ "$task" = "launch" ]; then
     # verify process isn't running yet
-    pid=$(head -n 1 $pid_path 2>/dev/null)
+    pid="$(head -n 1 "$pid_path" 2>/dev/null)"
     # if the pid exists, check the process status using ps
-    if ps -p $pid &>/dev/null; then
+    if [ -n "$pid" ] && ps -p "$pid" &>/dev/null; then
         # if it is in ps, then it's still running
         echo still running
         exit 1
@@ -115,10 +147,10 @@ if [ "$task" = "launch" ]; then
     fi
 
     # launch it, sending error output to file
-    nohup ${command} > $working_directory/$stderr_filename 2>&1 &
+    nohup ${command} > "$working_directory/$stderr_filename" 2>&1 &
 
     # write the PID to a temp file to check for completion later
-    echo $! > $pid_path
+    echo $! > "$pid_path"
     echo started
 elif [ "$task" = "get_status" ] || [ "$task" = "get_status_cleaned_input" ]; then
     # if the pid doesn't exist, then process hasn't started
@@ -127,9 +159,13 @@ elif [ "$task" = "get_status" ] || [ "$task" = "get_status_cleaned_input" ]; the
         exit
     fi
 
-    pid=$(head -n 1 $pid_path 2>/dev/null)
+    pid="$(head -n 1 "$pid_path" 2>/dev/null)"
+    if [ -z "$pid" ]; then
+        echo "not started"
+        exit
+    fi
     # if the pid exists, check the process status using ps
-    if ps -p $pid > /dev/null; then
+    if ps -p "$pid" > /dev/null; then
         # if it is in ps, then it's still running
         echo running
     else
@@ -161,26 +197,39 @@ elif [ "$task" = "get_status" ] || [ "$task" = "get_status_cleaned_input" ]; the
        fi
     fi
 elif [ "$task" = "cleanup" ]; then
-    pid=$(head -n 1 $pid_path 2>/dev/null)
+    # Idempotent cleanup: safe after partial failures.
+    if [ ! -d "$working_directory" ]; then
+        exit 0
+    fi
+    if [ ! -f "$pid_path" ]; then
+        exit 0
+    fi
+
+    pid="$(head -n 1 "$pid_path" 2>/dev/null)"
     # if the pid exists, check the process status using ps
-    if ps -p $pid > /dev/null; then
+    if [ -n "$pid" ] && ps -p "$pid" > /dev/null; then
         # if it is in ps, then it's still running
         echo still running
         exit 1
     fi
     rm -rf "$working_directory"
 elif [ "$task" = "kill" ]; then
-    # if the pid doesn't exist, then process hasn't started
+    # Idempotent kill: safe after partial failures.
+    if [ ! -d "$working_directory" ]; then
+        exit 0
+    fi
     if [ ! -f "$pid_path" ]; then
-        echo "not started"
+        exit 0
-        exit 1
     fi
 
-    pid=$(head -n 1 $pid_path 2>/dev/null)
+    pid="$(head -n 1 "$pid_path" 2>/dev/null)"
+    if [ -z "$pid" ]; then
+        exit 0
+    fi
     # if the pid exists, check the process status using ps
-    if ps -p $pid > /dev/null; then
+    if ps -p "$pid" > /dev/null; then
         # if it is in ps, then it's still running
-        kill $pid
+        kill "$pid"
     fi
     echo killed
 fi