optimade-maker 0.9.0__tar.gz → 1.0.0__tar.gz

{optimade_maker-0.9.0 → optimade_maker-1.0.0}/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.4
 Name: optimade-maker
-Version: 0.9.0
+Version: 1.0.0
 Summary: Tools for making OPTIMADE APIs from raw structural data.
 License: MIT
 Keywords: optimade,jsonapi,materials
@@ -30,6 +30,8 @@ Provides-Extra: aiida
 Requires-Dist: aiida-core~=2.6; extra == "aiida"
 Provides-Extra: ingest
 Requires-Dist: optimade-maker[aiida,pymatgen]; extra == "ingest"
+Provides-Extra: tutorial
+Requires-Dist: jupyterlab; extra == "tutorial"
 Provides-Extra: tests
 Requires-Dist: pytest~=8.3; extra == "tests"
 Requires-Dist: pytest-cov~=6.0; extra == "tests"
@@ -54,6 +56,8 @@ Dynamic: license-file
 [![PyPI - Version](https://img.shields.io/pypi/v/optimade-maker?color=4CC61E)](https://pypi.org/project/optimade-maker/)
 ![PyPI - License](https://img.shields.io/pypi/l/optimade-maker?color=blue)
 ![GitHub Actions Workflow Status](https://img.shields.io/github/actions/workflow/status/materialscloud-org/optimade-maker/ci.yml)
+[![DOI](https://img.shields.io/badge/DOI-10.5281%2Fzenodo.18863676-blue)](https://doi.org/10.5281/zenodo.18863676)
+[![Paper DOI](https://img.shields.io/badge/Paper-10.1039%2FD6DD00125D-blue)](https://doi.org/10.1039/D6DD00125D)
 
 </div>
 
@@ -84,25 +88,31 @@ For a folder containing the data archive and the `optimade.yaml` file (such as i
 - `optimake convert .` to convert the entry into the JSONL format (see below).
 - `optimake serve .` to start the OPTIMADE API (this also converts the entry, if needed);
 
-For more detailed information see also `optimake --help`.
+For more detailed information, see `optimake --help`.
+
+### Tutorial
+
+The sections below provide a high-level overview of the functionality, but a step-by-step notebook tutorial is available in `examples/00_tutorial/tutorial.ipynb`, demonstrating the full workflow from raw data to a running OPTIMADE API and example queries.
+
+To run the tutorial locally, install `optimade-maker[tutorial]` and open the notebook with Jupyter.
 
 ### Annotating with `optimade.yaml`
 
-To annotate your structural data for `optimade-maker`, the data archive needs to be accompanied by an `optimade.yaml` config file. The following is a simple example for a zip archive (`structures.zip`) of cif files together with an optional property file (`properties.csv`):
+To annotate your structural data for `optimade-maker`, the data archive needs to be accompanied by an `optimade.yaml` config file. The following is a simple example for a ZIP archive (`structures.zip`) of CIF files together with an optional property file (`properties.csv`):
 
 ```yaml
-config_version: 0.1.1
-database_description: Simple database
+config_version: 0.2.0
+database_description: Simple DB
 
 entries:
   - entry_type: structures
     entry_paths:
-      - file: structures.zip
+      - path: structures.zip
         matches:
           - cifs/*/*.cif
-    # (optional) property file and definitions:
+    # (optional) properties:
     property_paths:
-      - file: properties.csv
+      - path: properties.csv
     property_definitions:
       - name: energy
         title: Total energy
@@ -132,11 +142,23 @@ set1/101,2.5
 structures.zip/cifs/set2/102.cif,3.2
 ```
 
+### Usage in a custom data pipeline
+
+The toolkit supports a custom data pipeline (e.g. with an external MongoDB), by allowing to override any of the configuration passed to `optimade-python-tools`. See `./examples/override_config` for details.
+
 ## Relevant links
 
 - [OPTIMADE specification](https://github.com/Materials-Consortia/OPTIMADE/blob/develop/optimade.rst)
 - [OPTIMADE specification: JSON Lines format](https://github.com/Materials-Consortia/OPTIMADE/blob/develop/optimade.rst#the-optimade-json-lines-format-for-database-exchange)
 
+## Citation
+
+If you use `optimade-maker` in your research, please cite:
+
+> K. Eimre, M. L. Evans, B. Macaulay, X. Wang, J. Yu, N. Marzari, G.-M. Rignanese, and G. Pizzi, optimade-maker: Automated generation of interoperable materials APIs from static datasets, Digital Discovery (2026). DOI: [10.1039/D6DD00125D](https://doi.org/10.1039/D6DD00125D)
+
+Preprint: https://doi.org/10.48550/arXiv.2603.23536
+
 ## For developers
 
 ### Releasing a new version

{optimade_maker-0.9.0 → optimade_maker-1.0.0}/README.md

@@ -11,6 +11,8 @@
 [![PyPI - Version](https://img.shields.io/pypi/v/optimade-maker?color=4CC61E)](https://pypi.org/project/optimade-maker/)
 ![PyPI - License](https://img.shields.io/pypi/l/optimade-maker?color=blue)
 ![GitHub Actions Workflow Status](https://img.shields.io/github/actions/workflow/status/materialscloud-org/optimade-maker/ci.yml)
+[![DOI](https://img.shields.io/badge/DOI-10.5281%2Fzenodo.18863676-blue)](https://doi.org/10.5281/zenodo.18863676)
+[![Paper DOI](https://img.shields.io/badge/Paper-10.1039%2FD6DD00125D-blue)](https://doi.org/10.1039/D6DD00125D)
 
 </div>
 
@@ -41,25 +43,31 @@ For a folder containing the data archive and the `optimade.yaml` file (such as i
 - `optimake convert .` to convert the entry into the JSONL format (see below).
 - `optimake serve .` to start the OPTIMADE API (this also converts the entry, if needed);
 
-For more detailed information see also `optimake --help`.
+For more detailed information, see `optimake --help`.
+
+### Tutorial
+
+The sections below provide a high-level overview of the functionality, but a step-by-step notebook tutorial is available in `examples/00_tutorial/tutorial.ipynb`, demonstrating the full workflow from raw data to a running OPTIMADE API and example queries.
+
+To run the tutorial locally, install `optimade-maker[tutorial]` and open the notebook with Jupyter.
 
 ### Annotating with `optimade.yaml`
 
-To annotate your structural data for `optimade-maker`, the data archive needs to be accompanied by an `optimade.yaml` config file. The following is a simple example for a zip archive (`structures.zip`) of cif files together with an optional property file (`properties.csv`):
+To annotate your structural data for `optimade-maker`, the data archive needs to be accompanied by an `optimade.yaml` config file. The following is a simple example for a ZIP archive (`structures.zip`) of CIF files together with an optional property file (`properties.csv`):
 
 ```yaml
-config_version: 0.1.1
-database_description: Simple database
+config_version: 0.2.0
+database_description: Simple DB
 
 entries:
   - entry_type: structures
     entry_paths:
-      - file: structures.zip
+      - path: structures.zip
         matches:
           - cifs/*/*.cif
-    # (optional) property file and definitions:
+    # (optional) properties:
     property_paths:
-      - file: properties.csv
+      - path: properties.csv
     property_definitions:
       - name: energy
         title: Total energy
@@ -89,11 +97,23 @@ set1/101,2.5
 structures.zip/cifs/set2/102.cif,3.2
 ```
 
+### Usage in a custom data pipeline
+
+The toolkit supports a custom data pipeline (e.g. with an external MongoDB), by allowing to override any of the configuration passed to `optimade-python-tools`. See `./examples/override_config` for details.
+
 ## Relevant links
 
 - [OPTIMADE specification](https://github.com/Materials-Consortia/OPTIMADE/blob/develop/optimade.rst)
 - [OPTIMADE specification: JSON Lines format](https://github.com/Materials-Consortia/OPTIMADE/blob/develop/optimade.rst#the-optimade-json-lines-format-for-database-exchange)
 
+## Citation
+
+If you use `optimade-maker` in your research, please cite:
+
+> K. Eimre, M. L. Evans, B. Macaulay, X. Wang, J. Yu, N. Marzari, G.-M. Rignanese, and G. Pizzi, optimade-maker: Automated generation of interoperable materials APIs from static datasets, Digital Discovery (2026). DOI: [10.1039/D6DD00125D](https://doi.org/10.1039/D6DD00125D)
+
+Preprint: https://doi.org/10.48550/arXiv.2603.23536
+
 ## For developers
 
 ### Releasing a new version

optimade_maker-1.0.0/examples/00_tutorial/.testing/first_entry.json

@@ -0,0 +1 @@
+{"id": "Ba", "type": "structures", "links": null, "meta": null, "attributes": {"immutable_id": "cifs/Ba.cif", "last_modified": "2026-04-20T17:03:04.262764", "elements": ["Ba"], "nelements": 1, "elements_ratios": [1.0], "chemical_formula_descriptive": "Ba", "chemical_formula_reduced": "Ba", "chemical_formula_hill": null, "chemical_formula_anonymous": "A", "dimension_types": [1, 1, 1], "nperiodic_dimensions": 3, "lattice_vectors": [[4.22762646696287, 0.0, 0.0], [-1.4092088223209558, 3.9858444574842284, 0.0], [-1.4092088223209558, -1.9929222287421124, 3.4518425557147467]], "space_group_symmetry_operations_xyz": null, "space_group_symbol_hall": null, "space_group_symbol_hermann_mauguin": null, "space_group_symbol_hermann_mauguin_extended": null, "space_group_it_number": null, "cartesian_site_positions": [[0.0, 0.0, 0.0]], "nsites": 1, "species": [{"name": "Ba", "chemical_symbols": ["Ba"], "concentration": [1.0], "mass": null, "original_name": null, "attached": null, "nattached": null}], "species_at_sites": ["Ba"], "assemblies": null, "structure_features": [], "_optimake_density": 3920.0}, "relationships": null}

optimade_maker-1.0.0/examples/00_tutorial/cifs/Ba.cif

@@ -0,0 +1,33 @@
+
+##########################################################################
+#               Crystallographic Information Format file
+#               Produced by PyCifRW module
+#
+#  This is a CIF file.  CIF has been adopted by the International
+#  Union of Crystallography as the standard for data archiving and
+#  transmission.
+#
+#  For information on this file format, follow the CIF links at
+#  http://www.iucr.org
+##########################################################################
+
+data_0
+
+loop_
+  _atom_site_label
+  _atom_site_fract_x
+  _atom_site_fract_y
+  _atom_site_fract_z
+  _atom_site_type_symbol
+         Ba1       0.0       0.0       0.0       Ba
+_cell_angle_alpha                       109.47122063449069
+_cell_angle_beta                        109.47122063449069
+_cell_angle_gamma                       109.47122063449069
+_cell_length_a                          4.22762646696287
+_cell_length_b                          4.22762646696287
+_cell_length_c                          4.22762646696287
+loop_
+  _symmetry_equiv_pos_as_xyz
+         'x, y, z'
+_symmetry_int_tables_number             1
+_symmetry_space_group_name_H-M          'P 1'

optimade_maker-1.0.0/examples/00_tutorial/cifs/BaTiO3.cif

@@ -0,0 +1,37 @@
+
+##########################################################################
+#               Crystallographic Information Format file
+#               Produced by PyCifRW module
+#
+#  This is a CIF file.  CIF has been adopted by the International
+#  Union of Crystallography as the standard for data archiving and
+#  transmission.
+#
+#  For information on this file format, follow the CIF links at
+#  http://www.iucr.org
+##########################################################################
+
+data_0
+
+loop_
+  _atom_site_label
+  _atom_site_fract_x
+  _atom_site_fract_y
+  _atom_site_fract_z
+  _atom_site_type_symbol
+         Ba1       0.0       0.0       0.0       Ba
+         Ti1       0.5       0.5       0.5       Ti
+         O1        0.0       0.5       0.5       O
+         O2        0.5       0.0       0.5       O
+         O3        0.5       0.5       0.0       O
+_cell_angle_alpha                       90.0
+_cell_angle_beta                        90.0
+_cell_angle_gamma                       90.0
+_cell_length_a                          3.9745754582274
+_cell_length_b                          3.9745754582274
+_cell_length_c                          3.9745754582274
+loop_
+  _symmetry_equiv_pos_as_xyz
+         'x, y, z'
+_symmetry_int_tables_number             1
+_symmetry_space_group_name_H-M          'P 1'

optimade_maker-1.0.0/examples/00_tutorial/cifs/SrC6.cif

@@ -0,0 +1,46 @@
+
+##########################################################################
+#               Crystallographic Information Format file
+#               Produced by PyCifRW module
+#
+#  This is a CIF file.  CIF has been adopted by the International
+#  Union of Crystallography as the standard for data archiving and
+#  transmission.
+#
+#  For information on this file format, follow the CIF links at
+#  http://www.iucr.org
+##########################################################################
+
+data_0
+
+loop_
+  _atom_site_label
+  _atom_site_fract_x
+  _atom_site_fract_y
+  _atom_site_fract_z
+  _atom_site_type_symbol
+         Sr1       0.33333333333333    0.6666666666666755  0.24999999999999484           Sr
+         Sr2       0.6666666666666466  0.3333333333333244  0.7499999999999949  Sr
+         C1        0.6665864979541027  0.6665864979514344  0.5       C
+         C2        0.6665864979541027  0.6665864979514344  0.0       C
+         C3        0.6665864979568098  6.996148258805112e-21         0.5       C
+         C4        0.6665864979568098  0.0       0.0       C
+         C5        0.999999999997293   0.6665864979514344  0.5       C
+         C6        0.999999999997293   0.6665864979514344  0.0       C
+         C7        0.9999999999893362  0.3334135020218611  0.5       C
+         C8        0.9999999999893362  0.3334135020218611  6.856887615856403e-37        C
+         C9        0.33341350203251724           0.3334135020218611  0.5       C
+         C10       0.33341350203251724           0.3334135020218611  0.0       C
+         C11       0.33341350204319026           1.2871350630101513e-20        0.5      C
+         C12       0.33341350204319026           0.0       3.598182623059814e-39        C
+_cell_angle_alpha                       90.0
+_cell_angle_beta                        90.0
+_cell_angle_gamma                       120.00000000006627
+_cell_length_a                          4.3196827147571
+_cell_length_b                          4.319682714748347
+_cell_length_c                          9.7058202670626
+loop_
+  _symmetry_equiv_pos_as_xyz
+         'x, y, z'
+_symmetry_int_tables_number             1
+_symmetry_space_group_name_H-M          'P 1'

optimade_maker-1.0.0/examples/00_tutorial/optimade.yaml

@@ -0,0 +1,17 @@
+config_version: 0.2.0
+database_description: Simple DB
+
+entries:
+  - entry_type: structures
+    entry_paths:
+      - path: cifs
+        matches: ["*.cif"]
+
+    property_paths:
+      - path: properties.csv
+    property_definitions:
+      - name: density
+        title: Density
+        description: Density of the material
+        unit: kg/m^3
+        type: float

optimade_maker-1.0.0/examples/00_tutorial/properties.csv

@@ -0,0 +1,4 @@
+id,density
+SrC6,3381
+BaTiO3,6167
+Ba,3920

optimade_maker-1.0.0/examples/00_tutorial/tutorial.ipynb

@@ -0,0 +1,189 @@
+{
+ "cells": [
+  {
+   "cell_type": "markdown",
+   "id": "a355627a",
+   "metadata": {},
+   "source": [
+    "## `optimade-maker` tutorial\n",
+    "\n",
+    "This tutorial guides users through the main functionality of the toolkit. The goal is to start an OPTIMADE API server from raw crystal structure data, and demonstrate how to use the API.\n",
+    "\n",
+    "### 1. Source data\n",
+    "\n",
+    "The tutorial source data consists of \n",
+    "\n",
+    "- `./cifs/` - folder containing CIFs (Crystallographic Information Files) downloaded from the MC3D (Materials Cloud 3D Structures Database);\n",
+    "- `./properties.csv` -- file containing the densities for each structure (in kg/m^3).\n",
+    "\n",
+    "### 2. Installing the toolkit\n",
+    "\n",
+    "In order to start the OPTIMADE API from this data, one should install the toolkit with:\n",
+    "\n",
+    "```bash\n",
+    "> pip install optimade-maker[tutorial]\n",
+    "```\n",
+    "\n",
+    "(note that the `[tutorial]` extra dependency just installs support for this jupyter notebook).\n",
+    "\n",
+    "### 3. Preparing the `optimade.yaml`\n",
+    "\n",
+    "To make the source data understandable by `optimade-maker`, one needs to prepare an `optimade.yaml` configuration file. The Pydantic schema of this configuration file is available in the `config.py` file of the library. For this tutorial, the file has already been prepared, but we'll explain it by blocks below.\n",
+    "\n",
+    "```yaml\n",
+    "config_version: 0.2.0\n",
+    "database_description: Simple DB\n",
+    "```\n",
+    "\n",
+    "The first two lines contain the version of the config file, and a string to describe the dataset. The config version, in most cases, should typically match the latest version defined by the schema (either checked from `config.py` or the main README).\n",
+    "\n",
+    "```yaml\n",
+    "entries:\n",
+    "  - entry_type: structures\n",
+    "    entry_paths:\n",
+    "      - path: cifs\n",
+    "        matches: [\"*.cif\"]\n",
+    "```\n",
+    "\n",
+    "The `entries:` block contains the description of OPTIMADE entries (e.g. structures, references, ...). In this tutorial, we are serving only crystal structures, which is described by the `entry_type: structures` line, and the `entry_paths:` describe where to look for the structures. Here, we only define a single path, the `cifs` directory, and look for files that match the `*.cif` pattern.\n",
+    "\n",
+    "```yaml\n",
+    "    property_paths:\n",
+    "      - path: properties.csv\n",
+    "    property_definitions:\n",
+    "      - name: density\n",
+    "        title: Density\n",
+    "        description: Density of the material\n",
+    "        unit: kg/m^3\n",
+    "        type: float\n",
+    "```\n",
+    "\n",
+    "This block (nested inside `entry_type: structures`) shows which file contains the custom properties, and contains its metadata.\n",
+    "\n",
+    "### 4. Starting the OPTIMADE API\n",
+    "\n",
+    "We are now ready to start the OPTIMADE API from this dataset. To do this, run the `optimake` CLI in a separate terminal in the tutorial folder:\n",
+    "\n",
+    "```bash\n",
+    "> optimake serve .\n",
+    "2026-04-20 17:03:03 INFO optimade-maker: optimade.jsonl doesn't exist. Converting archive.\n",
+    "Parsing structures files: 100%|█████████████████████████████████████████████████████████████████████████████████████████████████████████| 3/3 [00:00<00:00, 206.09it/s]\n",
+    "Constructing OPTIMADE structures entries: 3it [00:00, 1847.44it/s]\n",
+    "Parsing property files: 100%|███████████████████████████████████████████████████████████████████████████████████████████████████████████| 1/1 [00:00<00:00, 365.33it/s]\n",
+    "2026-04-20 17:03:04 INFO optimade-maker: Preparing to start the API...\n",
+    "2026-04-20 17:03:04 INFO optimade-maker: Using the MongoMock backend.\n",
+    "INFO:     [optimade] Using: Mock MongoDB (mongomock) @ localhost:27017\n",
+    "2026-04-20 17:03:04 INFO optimade-maker: Populating the database...\n",
+    "2026-04-20 17:03:04 INFO optimade-maker: Inserted 3 rows from the JSONL file\n",
+    "2026-04-20 17:03:04 INFO optimade-maker: Starting the API\n",
+    "INFO:     [optimade] Loaded settings from /home/kristjan/.optimade.json\n",
+    "INFO:     Started server process [1752662]\n",
+    "INFO:     Waiting for application startup.\n",
+    "INFO:     Application startup complete.\n",
+    "INFO:     Uvicorn running on http://127.0.0.1:5000 (Press CTRL+C to quit)\n",
+    "```\n",
+    "\n",
+    "Note, for other functionality and options of the CLI, see `optimake --help`.\n",
+    "\n",
+    "### 5. Querying the API through Python\n",
+    "\n",
+    "While the API is running in the background, you can query it according to the OPTIMADE specification (https://www.optimade.org/specification). The following cells show a minimal example on how to do this with Python (converting the structures to ASE (Atomic Simulation Environment) format):"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": 1,
+   "id": "c6764a32",
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "import requests\n",
+    "from optimade.adapters import Structure\n",
+    "\n",
+    "BASE_URL = \"http://127.0.0.1:5000\"\n",
+    "\n",
+    "\n",
+    "def get_structures(filter_):\n",
+    "    response = requests.get(f\"{BASE_URL}/structures?filter={filter_}\")\n",
+    "    response.raise_for_status()\n",
+    "    return [Structure(entry).as_ase for entry in response.json()[\"data\"]]"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": 2,
+   "id": "af1a9742",
+   "metadata": {},
+   "outputs": [
+    {
+     "name": "stdout",
+     "output_type": "stream",
+     "text": [
+      "Atoms(symbols='BaTiO3', pbc=True, cell=[3.9745754582274, 3.9745754582274, 3.9745754582274])\n",
+      "Atoms(symbols='Sr2C12', pbc=True, cell=[[4.3196827147571, 0.0, 0.0], [-2.1598413573785002, 3.740954967258099, 0.0], [0.0, 0.0, 9.7058202670626]])\n"
+     ]
+    }
+   ],
+   "source": [
+    "# OPTIMADE query: Get all structures with more than 1 element\n",
+    "for structure in get_structures(\"nelements > 1\"):\n",
+    "    print(structure)"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": 3,
+   "id": "885faa54",
+   "metadata": {},
+   "outputs": [
+    {
+     "name": "stdout",
+     "output_type": "stream",
+     "text": [
+      "Atoms(symbols='Ba', pbc=True, cell=[[4.22762646696287, 0.0, 0.0], [-1.4092088223209558, 3.9858444574842284, 0.0], [-1.4092088223209558, -1.9929222287421124, 3.4518425557147467]])\n",
+      "Atoms(symbols='BaTiO3', pbc=True, cell=[3.9745754582274, 3.9745754582274, 3.9745754582274])\n"
+     ]
+    }
+   ],
+   "source": [
+    "# OPTIMADE query: filter based on the custom density property\n",
+    "# Note that the default prefix for custom properties is \"_optimake_\" for optimade-maker\n",
+    "for structure in get_structures(\"_optimake_density > 3800\"):\n",
+    "    print(structure)"
+   ]
+  },
+  {
+   "cell_type": "markdown",
+   "id": "d3a960cb",
+   "metadata": {},
+   "source": [
+    "### 6. Using the API with an external client\n",
+    "\n",
+    "The local API can also be queried with existing clients, such as the Materials Cloud OPTIMADE Client (https://optimadeclient.materialscloud.io), which allows to connect to a custom API URL.\n",
+    "\n",
+    "To try it out, while the API is running in the background, open: https://optimadeclient.materialscloud.io/?base_url=http://127.0.0.1:5000"
+   ]
+  }
+ ],
+ "metadata": {
+  "kernelspec": {
+   "display_name": "optimade-maker",
+   "language": "python",
+   "name": "python3"
+  },
+  "language_info": {
+   "codemirror_mode": {
+    "name": "ipython",
+    "version": 3
+   },
+   "file_extension": ".py",
+   "mimetype": "text/x-python",
+   "name": "python",
+   "nbconvert_exporter": "python",
+   "pygments_lexer": "ipython3",
+   "version": "3.12.12"
+  }
+ },
+ "nbformat": 4,
+ "nbformat_minor": 5
+}

{optimade_maker-0.9.0 → optimade_maker-1.0.0}/examples/aiida_archive/optimade.yaml

@@ -1,4 +1,4 @@
-config_version: 0.1.1
+config_version: 0.2.0
 
 database_description: >-
   This example aiida database contains optimized structures and band structure calculations.
@@ -13,7 +13,7 @@ entries:
       # If all properties are stored in the AiiDA database,
       # this can be omitted. But additional properties can be
       # provided via a csv file.
-      - file: data.csv
+      - path: data.csv
     property_definitions:
       # ----
       - name: test_extra

{optimade_maker-0.9.0 → optimade_maker-1.0.0}/examples/bzipped_pymatgen/optimade.yaml

@@ -1,4 +1,4 @@
-config_version: 0.1.0
+config_version: 0.2.0
 
 database_description: >-
   This database contains some bzipped pymatgen objects.
@@ -6,7 +6,7 @@ database_description: >-
 entries:
   - entry_type: structures
     entry_paths:
-      - file: part_1.json.bz2
+      - path: part_1.json.bz2
         matches:
           - part_1.json
     property_definitions:

optimade_maker-1.0.0/examples/directory_of_cifs/.gitignore

@@ -0,0 +1 @@
+optimade.jsonl

optimade_maker-1.0.0/examples/directory_of_cifs/.testing/first_entry.json

@@ -0,0 +1 @@
+{"id": "101", "type": "structures", "links": null, "meta": null, "attributes": {"immutable_id": "cifs/101.cif", "last_modified": "2026-04-18T16:47:32.585916", "elements": ["Ba", "C", "N", "S"], "nelements": 4, "elements_ratios": [0.14285714285714285, 0.2857142857142857, 0.2857142857142857, 0.2857142857142857], "chemical_formula_descriptive": "C4Ba2N4S4", "chemical_formula_reduced": "BaC2N2S2", "chemical_formula_hill": null, "chemical_formula_anonymous": "A2B2C2D", "dimension_types": [1, 1, 1], "nperiodic_dimensions": 3, "lattice_vectors": [[6.3587627540404945, 0.0, 0.0], [-2.672647488887009, 5.769819681958754, 0.0], [0.25844951934994664, -0.16511343006546234, 8.71190314896161]], "space_group_symmetry_operations_xyz": null, "space_group_symbol_hall": null, "space_group_symbol_hermann_mauguin": null, "space_group_symbol_hermann_mauguin_extended": null, "space_group_it_number": null, "cartesian_site_positions": [[3.4987802863851005, 5.049341739457014, 6.533927361693402], [0.4457844982025419, 0.5553645123824795, 2.177975787264444], [0.37416734784252487, 2.642448780492868, 5.291889331690525], [2.6281157156591126, 1.202488098280357, 7.775965391700042], [3.5703974366609055, 2.962257471400425, 3.420013817271085], [1.316449068841148, 4.402218153614962, 0.9359377571616379], [0.3512600296798777, 4.156339511491648, 5.900755701251229], [4.011419364830723, 1.818004876809729, 7.167099022143105], [3.5933047547393455, 1.4483667404554434, 2.8111474477141454], [-0.06685458032729186, 3.786701375083563, 1.5448041268185058], [0.3773832460379156, 1.5350786992068879, 4.8597303327393915], [1.621957615426957, 0.7399681351855376, 8.208124390751108], [3.567181538468686, 4.069627552684378, 3.8521728163221476], [2.3226071690796486, 4.864738116705728, 0.5037787583104332]], "nsites": 14, "species": [{"name": "S", "chemical_symbols": ["S"], "concentration": [1.0], "mass": null, "original_name": null, "attached": null, "nattached": null}, {"name": "Ba", "chemical_symbols": ["Ba"], "concentration": [1.0], "mass": null, "original_name": null, "attached": null, "nattached": null}, {"name": "N", "chemical_symbols": ["N"], "concentration": [1.0], "mass": null, "original_name": null, "attached": null, "nattached": null}, {"name": "C", "chemical_symbols": ["C"], "concentration": [1.0], "mass": null, "original_name": null, "attached": null, "nattached": null}], "species_at_sites": ["Ba", "Ba", "C", "C", "C", "C", "S", "S", "S", "S", "N", "N", "N", "N"], "assemblies": null, "structure_features": [], "_optimake_energy": 2.5}, "relationships": null}

optimade_maker-1.0.0/examples/directory_of_cifs/cifs/101.cif

@@ -0,0 +1,46 @@
+
+##########################################################################
+#               Crystallographic Information Format file
+#               Produced by PyCifRW module
+#
+#  This is a CIF file.  CIF has been adopted by the International
+#  Union of Crystallography as the standard for data archiving and
+#  transmission.
+#
+#  For information on this file format, follow the CIF links at
+#  http://www.iucr.org
+##########################################################################
+
+data_0
+
+loop_
+  _atom_site_label
+  _atom_site_fract_x
+  _atom_site_fract_y
+  _atom_site_fract_z
+  _atom_site_type_symbol
+         Ba1       0.8965924582118168  0.8965924581978235  0.7499999999968082  Ba
+         Ba2       0.10340754179751976           0.10340754179284    0.25000000000275957          Ba
+         C1        0.23395238080264336           0.4753604312934071  0.6074320663586895 C
+         C2        0.47536043129806416           0.2339523807979867  0.892567933635359  C
+         C3        0.7660476191973566  0.524639568706593   0.39256793364131043           C
+         C4        0.5246395687019131  0.7660476192020365  0.10743206635317039           C
+         S1        0.3386310702634352  0.7397413705299642  0.6773210859161757  S
+         S2        0.7397413705252843  0.3386310702681149  0.8226789140783051  S
+         S3        0.6613689297272285  0.2602586294793724  0.32267891408425636           S
+         S4        0.26025862947471556           0.6613689297318851  0.17732108592169485          S
+         N1        0.15520998661097707           0.2820163252279592  0.5578264874671652 N
+         N2        0.2820163252326391  0.15520998660629753           0.9421735125383539 N
+         N3        0.8447900133890457  0.7179836747720179  0.44217351254430515           N
+         N4        0.717983674767384   0.8447900133936794  0.05782648747311654           N
+_cell_angle_alpha                       91.69894776135195
+_cell_angle_beta                        88.30105223864805
+_cell_angle_gamma                       114.8541200717058
+_cell_length_a                          6.3587627540404945
+_cell_length_b                          6.3587627540404945
+_cell_length_c                          8.717299758281083
+loop_
+  _symmetry_equiv_pos_as_xyz
+         'x, y, z'
+_symmetry_int_tables_number             1
+_symmetry_space_group_name_H-M          'P 1'

optimade_maker-1.0.0/examples/directory_of_cifs/cifs/102.cif

@@ -0,0 +1,34 @@
+
+##########################################################################
+#               Crystallographic Information Format file
+#               Produced by PyCifRW module
+#
+#  This is a CIF file.  CIF has been adopted by the International
+#  Union of Crystallography as the standard for data archiving and
+#  transmission.
+#
+#  For information on this file format, follow the CIF links at
+#  http://www.iucr.org
+##########################################################################
+
+data_0
+
+loop_
+  _atom_site_label
+  _atom_site_fract_x
+  _atom_site_fract_y
+  _atom_site_fract_z
+  _atom_site_type_symbol
+         Sr1       0.0       0.0       0.0       Sr
+         C1        0.5       0.5       0.5       C
+_cell_angle_alpha                       60.00000000000001
+_cell_angle_beta                        60.00000000000001
+_cell_angle_gamma                       60.00000000000001
+_cell_length_a                          4.006498849786306
+_cell_length_b                          4.006498849786306
+_cell_length_c                          4.006498849786306
+loop_
+  _symmetry_equiv_pos_as_xyz
+         'x, y, z'
+_symmetry_int_tables_number             1
+_symmetry_space_group_name_H-M          'P 1'

optimade_maker-1.0.0/examples/directory_of_cifs/optimade.yaml

@@ -0,0 +1,17 @@
+config_version: 0.2.0
+database_description: Simple DB
+
+entries:
+  - entry_type: structures
+    entry_paths:
+      - path: cifs
+        matches: ["*.cif"]
+    # (optional) properties:
+    property_paths:
+      - path: properties.json
+    property_definitions:
+      - name: energy
+        title: Total energy
+        description: DFT total energy
+        unit: eV/atom
+        type: float

optimade_maker-1.0.0/examples/directory_of_cifs/properties.json

@@ -0,0 +1,8 @@
+{
+  "101": {
+    "energy": 2.5
+  },
+  "102": {
+    "energy": 3.2
+  }
+}