user workflow improvements and config updates (#411)

* default upload_results to false

* update config file options

* update schema docs

* propose to remove config files from the packing commands but add a section to explain how configs work

* set open_results_in_browser to false since it's dependent on upload_results

* improve loggings

* add a config file for upload results

* correct option default and log level

* update schema

* add aws db to path

* add a layer to detect non-interactive envs for db selection

* fix readme

* add cellpack website url

* remove unnecessary restriction

* update readme

* add screenshots to readme (#413)

* add screenshots to readme

* Quick fix: update bbox value in recipes (#420)

* add randomness_seed to upload and download (#416)

* update bbox value in recipes

* add config option for plot display

* replace result screenshots and update readme

* update docs/index to display images correctly

Author: rugeli

README.md

@@ -6,10 +6,12 @@
 
 An algorithm to pack molecular recipes
 
+**Try cellPACK online:** [cellpack.allencell.org](https://cellpack.allencell.org)
+
 ## Installation
 
 > [!NOTE]
-> These are the basic installation steps. However, our recommendation for developers is to install using `uv`. See advanced installation instructions [here](./docs/INSTALL.md).
+> These are the basic installation steps. However, our recommendation for developers is to install using `uv`. See advanced installation instructions [here](./docs/INSTALLATION.md).
 
 1. Install Python 3.11 and `git`.  Update pip at least to `24.0.0`.
 2. Clone this git repository.
@@ -30,9 +32,65 @@ pip install -e .
 ```
 
 ## Pack example recipes
-1. v1: `pack -r examples/recipes/v1/NM_Analysis_FigureB1.0.json`
-2. v2:  `pack -r examples/recipes/v2/spheres_in_a_box.json`
-3. Pack from remote server: `pack -r  github:recipes/NM_Analysis_FigureB1.0.json `
+
+cellPACK supports two recipe formats: **v1** (legacy) from the original publication, and **v2** (modern) with improved structure. We recommend starting with **v2** for new recipes.
+
+### Recipe Format Versions
+
+#### v1 Recipes (Legacy Format)
+**v1 recipes** use the original schema from the [Nature Methods publication](https://www.nature.com/articles/nmeth.3204). These recipes feature:
+- Explicit parameter definitions for all ingredients
+- Backward compatibility with the original cellPACK publication examples
+
+**Example v1 recipes:**
+- `NM_Analysis_FigureB1.0.json` - Blood plasma mesoscale model from the Nature Methods publication
+- `BloodPlasma_noHIV_1.0_2D.json` - 2D blood plasma model
+- `partner_packing.json` - Example of molecular partner binding
+
+**Run a v1 recipe:**
+```bash
+pack -r examples/recipes/v1/NM_Analysis_FigureB1.0.json
+```
+
+![Blood Plasma Model Result](docs/images/nm_analysis_figure_b1_res.png)
+
+#### v2 Recipes (Modern Format)
+**v2 recipes** use a modernized schema with improved structure and features:
+- Cleaner organization with `objects` and `composition` sections
+- Object inheritance system for efficient recipe authoring
+- Better support for complex cellular environments
+
+**Example v2 recipes:**
+- `spheres_in_a_box.json` - Simple 3D multi-sphere packing (great for getting started)
+- `peroxisome.json` - Peroxisome organelle model
+- `er_peroxisome.json` - Endoplasmic reticulum with peroxisomes
+- `vector_gradient.json` - Demonstrates gradient-based ingredient distributions
+- `partner_packing.json` - Molecular partner interactions
+
+**Run a v2 recipe:**
+```bash
+pack -r examples/recipes/v2/spheres_in_a_box.json
+```
+
+![Multi-Sphere Result](docs/images/spheres_in_a_box_res.png)
+
+### Remote Recipe Loading
+You can also load recipes directly from remote servers:
+```bash
+pack -r github:recipes/NM_Analysis_FigureB1.0.json
+```
+
+### Config Files
+Config files control packing behavior and simulation parameters including:
+- **Place methods** - Algorithm used for ingredient placement (e.g., `jitter`, `spheresSST`)
+- **Output formats** - Save options for results and analysis
+- **Grid settings** - Spatial grid parameters for collision detection
+- **Debugging options** - Visualization and diagnostic tools
+
+**Using a config file:**
+```bash
+pack -r examples/recipes/v2/spheres_in_a_box.json -c examples/packing-configs/debug.json
+```
 
 **Stable Release:** `pip install cellpack`<br>
 **Development Head:** `pip install git+https://github.com/mesoscope/cellpack.git`

cellpack/autopack/AWSHandler.py

@@ -146,7 +146,7 @@ def save_file_and_get_url(self, file_path):
                     if self.is_url_valid(base_url):
                         return file_name, base_url
         except NoCredentialsError as e:
-            print(f"AWS credentials are not configured, details:{e}")
+            logging.warning(f"AWS credentials are not configured: {e}")
             return None, None
         return None, None
 

cellpack/autopack/FirebaseHandler.py

@@ -45,6 +45,10 @@ def which_db(default_db=None):
         if default_db in options.values():
             log.debug(f"Using {default_db} database -------------")
             return default_db
+        # detect if running in a non-interactive environment(CI, Docker, etc), default to staging db
+        if not os.isatty(0):
+            log.debug("Non-interactive environment detected, using staging database")
+            return "staging"
         choice = input(
             f"Enter number for database ({', '.join([f'{k}: {v}' for k, v in options.items()])}): "
         ).strip()

cellpack/autopack/__init__.py

@@ -179,6 +179,7 @@ def checkPath():
     "autopackdata": appdata,
     f"{DATABASE_IDS.GITHUB.value}:": autoPACKserver,
     f"{DATABASE_IDS.FIREBASE.value}:": None,
+    f"{DATABASE_IDS.AWS.value}:": None,
 }
 
 
@@ -400,7 +401,7 @@ def load_file(
         if not initialize_db._initialized:
             readme_url = "https://github.com/mesoscope/cellpack?tab=readme-ov-file#introduction-to-remote-databases"
             sys.exit(
-                f"The selected database: {database_name} is not initialized. Please set up credentials to pack remote recipes. Refer to the instructions at {readme_url}"
+                f"The selected database: {database_name} is not initialized. Please set up credentials to pack remote recipes. Refer to the instructions at {readme_url}, or try cellPACK web interface: https://cellpack.allencell.org (no setup required)"
             )
         db_handler = DBRecipeLoader(initialize_db)
         db_handler.validate_input_recipe_path(filename)

cellpack/autopack/interface_objects/database_ids.py

@@ -14,7 +14,9 @@ def with_colon(cls):
 
     @classmethod
     def handlers(cls):
-        def create_aws_handler(bucket_name, sub_folder_name, region_name):
+        def create_aws_handler(
+            bucket_name=None, sub_folder_name=None, region_name=None
+        ):
             return AWSHandler(
                 bucket_name=bucket_name,
                 sub_folder_name=sub_folder_name,

cellpack/autopack/loaders/config_loader.py

@@ -35,7 +35,7 @@ class ConfigLoader(object):
         "ordered_packing": False,
         "out": "out/",
         "overwrite_place_method": False,
-        "open_results_in_browser": True,
+        "open_results_in_browser": False,
         "parallel": False,
         "place_method": "spheresSST",
         "randomness_seed": None,
@@ -47,7 +47,7 @@ class ConfigLoader(object):
         "show_sphere_trees": False,
         "show_progress_bar": True,
         "spacing": None,
-        "upload_results": True,
+        "upload_results": False,
         "use_periodicity": False,
         "version": 1.0,
     }

cellpack/autopack/upy/simularium/simularium_helper.py

@@ -1,5 +1,6 @@
 # -*- coding: utf-8 -*-
 # standardmodule
+import logging
 import os
 import webbrowser
 from pathlib import Path
@@ -1379,7 +1380,7 @@ def raycast(self, **kw):
     def raycast_test(self, obj, start, end, length, **kw):
         return
 
-    def post_and_open_file(self, file_name, open_results_in_browser=True):
+    def post_and_open_file(self, file_name, open_results_in_browser):
         simularium_file = Path(f"{file_name}.simularium")
         url = None
         job_id = os.environ.get("AWS_BATCH_JOB_ID", None)
@@ -1414,8 +1415,8 @@ def store_result_file(file_path, storage=None, batch_job_id=None):
             file_name, url = initialized_handler.save_file_and_get_url(file_path)
             if not file_name or not url:
                 db_maintainer = DBMaintenance(initialized_handler)
-                print(
-                    f"If AWS access needed, please refer to the instructions at {db_maintainer.readme_url()}. \nSkipping the opening of new browser tabs  -------------"
+                logging.warning(
+                    f"Skipping browser opening, upload credentials not configured. For setup instructions see: {db_maintainer.readme_url()}"
                 )
         return file_name, url
 
@@ -1431,8 +1432,8 @@ def store_metadata(file_name, url, db=None, job_id=None):
                 db_uploader.upload_result_metadata(file_name, url, job_id)
             else:
                 db_maintainer = DBMaintenance(initialized_db)
-                print(
-                    f"Firebase credentials are not found. If needed, please refer to the instructions at {db_maintainer.readme_url()}. \nSkipping firebase staging database -------------"
+                logging.warning(
+                    f"Firebase credentials not found. For setup instructions see: {db_maintainer.readme_url()}. Or try cellPACK web interface: https://cellpack.allencell.org (no setup required)"
                 )
         return
 

cellpack/autopack/validation/recipe_models.py

@@ -565,20 +565,6 @@ def validate_gradient_surface_objects(self):
                             )
         return self
 
-    @model_validator(mode="after")
-    def validate_gradient_combinations(self):
-        """Validate gradient combinations in object gradient lists"""
-        if hasattr(self, "objects") and self.objects:
-            for obj_name, obj_data in self.objects.items():
-                if hasattr(obj_data, "gradient") and obj_data.gradient is not None:
-                    if isinstance(obj_data.gradient, list):
-                        # multiple gradients - validate combination
-                        if len(obj_data.gradient) < 2:
-                            raise ValueError(
-                                f"objects.{obj_name}.gradient: gradient lists must contain at least 2 gradients"
-                            )
-        return self
-
     @model_validator(mode="after")
     def validate_object_inheritance(self):
         """Validate that object inherit references point to existing objects in the objects section"""

cellpack/autopack/writers/__init__.py

@@ -194,8 +194,8 @@ def save_as_simularium(self, env, seed_to_results_map):
             result_file_name, env.boundingBox, env.name, env.version
         )
         number_of_packings = env.config_data.get("number_of_packings", 1)
-        open_results_in_browser = env.config_data.get("open_results_in_browser", True)
-        upload_results = env.config_data.get("upload_results", True)
+        open_results_in_browser = env.config_data.get("open_results_in_browser", False)
+        upload_results = env.config_data.get("upload_results", False)
         if (number_of_packings == 1 or is_aggregate) and upload_results:
             autopack.helper.post_and_open_file(file_name, open_results_in_browser)
 

docs/CONFIG_SCHEMA.md

@@ -11,7 +11,7 @@ The config file controls the packing behavior. It specifies parameters such as p
 | `load_from_grid_file`                  | boolean           | Load objects from a grid file            | False         |                                                     |
 | `name`                                 | string            | Name of the config                       | default       | Used to identify this config run                    |
 | `number_of_packings`                   | number (>=1)      | Number of independent packing replicates | 1             |                                                     |
-| `open_results_in_browser`              | boolean           | Open results in browser after run        | True          |                                                     |
+| `open_results_in_browser`              | boolean           | Open results in browser after run        | False          |  Prerequisite: AWS s3 credentials                    |
 | `ordered_packing`                      | boolean           | Use deterministic packing order          | False         |                                                     |
 | `out`                                  | string            | Output directory path                    | `"out/"`      |                                                     |
 | `overwrite_place_method`               | boolean           | Override object-specific place methods   | False         |                                                     |
@@ -26,7 +26,7 @@ The config file controls the packing behavior. It specifies parameters such as p
 | `show_progress_bar`                    | boolean           | Show progress bar in terminal            | False         |                                                     |
 | `show_sphere_trees`                    | boolean           | Visualize sphere trees                   | False         |                                                     |
 | `spacing`                              | number            | Override object spacing                  | None          |                                                     |
-| `upload_results`                       | boolean           | Upload results to S3                     | True          |                                                     |
+| `upload_results`                       | boolean           | Upload results to S3                     | False          |  Requires AWS S3 credentials to upload the result file to S3 |                                             |
 | `use_periodicity`                      | boolean           | Enable periodic boundary conditions      | False         |                                                     |
 | `version`                              | number            | Config version number                    | 1.0           | For internal tracking                               |
 | `image_export_options.hollow`          | boolean           | Export hollow images                     | False         |                                                     |