diff --git a/pyproject.toml b/pyproject.toml index 707c72a..7fbc23f 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -4,4 +4,9 @@ version = "0.1.0" description = "Add your description here" readme = "README.md" requires-python = ">=3.11" -dependencies = [] +dependencies = [ + "boto3>=1.38.45", + "mp-pyrho>=0.4.5", + "pymatgen>=2025.6.14", + "ruff>=0.12.1", +] diff --git a/scripts/aws-open-data.ipynb b/scripts/aws-open-data.ipynb index e69de29..1e4ce14 100644 --- a/scripts/aws-open-data.ipynb +++ b/scripts/aws-open-data.ipynb @@ -0,0 +1,118 @@ +{ + "cells": [ + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "### Accessing Data in LeMat-Rho AWS OpenData Repository\n", + "Data is stored in the following format:\n", + "/`immutable_ID`/`calc_type`/`VASP_file`.json.gz\n", + "\n", + "Here, the `immutable_ID` is similar to LeMat-Rho, in that it is the material ID respective of which database it came from, ie `mp-100` for Materials Project mp-100 material ID. The `calc_type` is the calculation type that was used to create the RAW vasp files (ie, `LeMatRhoStaticMaker` for the final static calculation). `VASP_file` is the vasp input/output file name such as `CHGCAR` or `AECCAR0` for example. It has been parsed using Pymatgen, saved as a json dictionary-like object and gzipped. " + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "### Downloading Data from AWS\n", + "\n", + "The following code below will download data from the AWS repository" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "import boto3\n", + "from botocore import UNSIGNED\n", + "from botocore.config import Config\n", + "import gzip\n", + "import io\n", + "from pymatgen.io.vasp import Chgcar\n", + "import tempfile\n", + "\n", + "AWS_BUCKET_NAME = \"lemat-rho\"\n", + "FILE_PATH = 'mp-1/LeMatRhoStaticMaker/CHGCAR.gz'\n", + "\n", + "\n", + "def stream_gz_file_from_aws_bucket(s3_key, processor_cls):\n", + " s3 = boto3.client(\n", + " \"s3\", region_name=\"us-west-2\", config=Config(signature_version=UNSIGNED)\n", + " )\n", + " response = s3.get_object(Bucket=AWS_BUCKET_NAME, Key=s3_key)\n", + "\n", + " # Stream and decompress using GzipFile\n", + " gzipped_body = gzip.GzipFile(fileobj=response[\"Body\"])\n", + "\n", + " # If needed, wrap in BufferedReader to make it seekable\n", + " buffered_reader = io.BufferedReader(gzipped_body)\n", + "\n", + " # Pass to processor\n", + " processor = processor_cls(buffered_reader)\n", + " return processor.process()\n", + "\n", + "\n", + "class ChgCarProcessor:\n", + " def __init__(self, file_obj):\n", + " self.file_obj = file_obj\n", + "\n", + " def process(self):\n", + " with tempfile.TemporaryFile(mode=\"w+b\") as tf:\n", + " for chunk in iter(lambda: self.file_obj.read(1024 * 1024), b\"\"):\n", + " tf.write(chunk)\n", + " tf.seek(0)\n", + "\n", + " self.chgcar = Chgcar.from_file(\n", + " tf\n", + " )\n", + " return self.chgcar\n", + "\n", + "chgcar = stream_gz_file_from_aws_bucket(\n", + " s3_key=FILE_PATH, processor_cls=ChgCarProcessor)" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "### Using PyRho from Materials Project to convert/process charge density files\n", + "In the database on HuggingFace, we use [pyRho](https://materialsproject.github.io/pyrho/) to process the raw charge densities and upscale them to be similar in sizes" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "from pyrho.charge_density import ChargeDensity\n", + "charge_density = ChargeDensity.from_pmg(chgcar)\n", + "upscaled_density = charge_density.pgrids['total'].lossy_smooth_compression([300,300,300])" + ] + } + ], + "metadata": { + "kernelspec": { + "display_name": ".venv", + "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": "3.11.11" + } + }, + "nbformat": 4, + "nbformat_minor": 2 +} diff --git a/scripts/process_aws_to_hf.py b/scripts/process_aws_to_hf.py index e69de29..122b7e4 100644 --- a/scripts/process_aws_to_hf.py +++ b/scripts/process_aws_to_hf.py @@ -0,0 +1,269 @@ +""" +HF DataFrame Rows + +| ID | LeMat-Bulk ID | BAWL Hash | Functional | Lattice Vectors | +| Species at Sites | Cartesian Site Positions | Normalized charge density | +| Normalized AECCAR0 | Normalized AECCAR1 | Normalized AECCAR2 | +| Bader Charge Partition | DDEC6 Charge Partition | +""" + +import boto3 +import gzip +import io +import os +import pandas as pd + +from pymatgen.io.vasp import Chgcar +from pymatgen.core import Structure +from pymatgen.command_line.bader_caller import BaderAnalysis +from pymatgen.command_line.chargemol_caller import ChargemolAnalysis + +from monty.tempfile import ScratchDir +import numpy as np +from datasets import Dataset + +from pyrho.charge_density import ChargeDensity +from material_hasher.hasher.bawl import BAWLHasher + +from pymatgen.io.vasp import Vasprun +import subprocess +import sys +from pymatgen.io.vasp.sets import MatPESStaticSet + + +AWS_ACCESS_KEY_ID = os.getenv("AWS_ACCESS_KEY_ID") +AWS_SECRET_ACCESS_KEY = os.getenv("AWS_SECRET_ACCESS_KEY") +AWS_BUCKET_NAME = "lemat-rho" + +PERL_CHGCARSUM_FILE = "/Users/martinsiron/Downloads/vtstscripts-1034/chgsum.pl" +BADER_PATH = "/Users/martinsiron/Downloads/bader_osx" # bader executable + +ATOMIC_DENSITIES_PATH = "/Users/martinsiron/Downloads/chargemol_09_26_2017/atomic_densities" + + +def pymatgen_to_optimade(pmg_structure: Structure): + data = {} + data["elements"] = pmg_structure.chemical_system_set + data["nsites"] = len(pmg_structure) + data["chemical_formula_anonymous"] = pmg_structure.composition.anonymized_formula + data["chemical_formula_reduced"] = ( + pmg_structure.composition.reduced_composition.to_pretty_string() + ) + data["chemical_formula_descriptive"] = pmg_structure.composition.to_pretty_string() + data["nelements"] = len(pmg_structure.chemical_system_set) + data["dimension_types"] = [1, 1, 1] + data["nperiodic_dimensions"] = 3 + data["lattice_vectors"] = pmg_structure.lattice.matrix + data["cartesian_site_positions"] = pmg_structure.cart_coords + data["species_at_sites"] = [x.species.elements[0].name for x in pmg_structure] + return data + + +def push_dataframe_to_hf_dataset( + df, + repo_id: str, + split: str = "train", + private: bool = False, + token: str | None = None, +): + """Push a pandas DataFrame to a Hugging Face dataset repository. + + - Converts numpy arrays in cells (e.g., 3D grids) to nested Python lists. + - Converts numpy scalar types to native Python types. + - Creates a `datasets.Dataset` and pushes it to the Hub. + """ + + def to_serializable(value): + if isinstance(value, np.ndarray): + # Use float32 to reduce size; convert to nested lists + if value.dtype != np.float32: + value = value.astype(np.float32) + return value.tolist() + if isinstance(value, (np.floating,)): + return float(value) + if isinstance(value, (np.integer,)): + return int(value) + return value + + df_serializable = df.applymap(to_serializable) + dataset = Dataset.from_pandas(df_serializable, preserve_index=False) + dataset.push_to_hub( + repo_id=repo_id, + split=split, + private=private, + token=token or os.getenv("HF_TOKEN"), + ) + return dataset + + +def stream_gz_file_from_aws_bucket(s3_key, processor_cls, **processor_kwargs): + s3 = boto3.client( + "s3", + aws_access_key_id=AWS_ACCESS_KEY_ID, + aws_secret_access_key=AWS_SECRET_ACCESS_KEY, + ) + response = s3.get_object(Bucket=AWS_BUCKET_NAME, Key=s3_key) + + # Stream and decompress using GzipFile + gzipped_body = gzip.GzipFile(fileobj=response["Body"]) + + # If needed, wrap in BufferedReader to make it seekable + buffered_reader = io.BufferedReader(gzipped_body) + + # Pass to processor + processor = processor_cls(buffered_reader, **processor_kwargs) + + # Do not call processor.process() here, just return the processor + return processor + + +# calc_type = 'LeMatRhoRelaxMaker_1' +def stream_gz_folder_from_aws_bucket( + folder, files, calculation_type="LeMatRhoStaticMaker" +): + s3 = boto3.client( + "s3", + aws_access_key_id=AWS_ACCESS_KEY_ID, + aws_secret_access_key=AWS_SECRET_ACCESS_KEY, + ) + for file in files: + response = s3.get_object( + Bucket=AWS_BUCKET_NAME, Key=os.path.join(folder, calculation_type, file) + ) + gzipped_body = gzip.GzipFile(fileobj=response["Body"]) + buffered_reader = io.BufferedReader(gzipped_body) + with open(file.split(".")[0], "w") as fh: + fh.write(buffered_reader.read().decode("utf-8")) + + +class CubeProcessor: + def __init__( + self, + file_name, + cube_class, + key, + pgrid_key="total", + compression_shape=[200, 200, 200], + ): + self.cube_class = cube_class + self.file_name = file_name + self.pgrid_key = pgrid_key + self.compression_shape = compression_shape + self._hf_data = {} + # Files in our bucket are gzipped CHGCAR-like text files + + self.cube_obj = cube_class.from_file(file_name) + self.key = key + + def process(self): + density = ChargeDensity.from_pmg(self.cube_obj) + pgrid = density.pgrids[self.pgrid_key] + self._hf_data.update( + { + f"{self.key}": density.pgrids[self.pgrid_key].grid_data, + "compressed_charge_density": ( + pgrid.lossy_smooth_compression(self.compression_shape) + ), + } + ) + + @property + def grid_3d(self): + density = ChargeDensity.from_pmg(self.cube_obj) + return density.pgrids[self.pgrid_key].grid_data + + +class ChgCarProcessor(CubeProcessor): + def __init__( + self, + file_name, + key="charge_density", + cube_class=Chgcar, + pgrid_key="total", + compression_shape=[15, 15, 15], + ): + super().__init__( + file_name, + cube_class=cube_class, + key=key, + pgrid_key=pgrid_key, + compression_shape=compression_shape, + ) + + +if __name__ == "__main__": + bh = BAWLHasher() + # get list of all folders in bucket using secret key + material_ids = [] + s3 = boto3.client( + "s3", + aws_access_key_id=AWS_ACCESS_KEY_ID, + aws_secret_access_key=AWS_SECRET_ACCESS_KEY, + ) + response = s3.list_objects_v2(Bucket=AWS_BUCKET_NAME, Delimiter="/") + if "CommonPrefixes" in response: + for prefix in response["CommonPrefixes"]: + if ( + "oqmd-" in prefix["Prefix"] + or "mp-" in prefix["Prefix"] + or "agm" in prefix["Prefix"] + ): + material_ids.append(prefix["Prefix"][:-1]) + + data = [] + for material_id in material_ids[:1]: + # with ScratchDir('.', ) as sd: + print(f"processing {material_id}") + row = {} + row.update({"immutable_id": material_id}) + # Download files + + stream_gz_folder_from_aws_bucket( + material_id, ["vasprun.xml.gz"], calculation_type="LeMatRhoRelaxMaker_1" + ) + stream_gz_folder_from_aws_bucket( + material_id, + ["CHGCAR.gz", "AECCAR0.gz", "AECCAR1.gz", "AECCAR2.gz"], + ) + + # Process CHGCAR: + chgcar = ChgCarProcessor("CHGCAR", cube_class=Chgcar) + chgcar.process() + row["bawl_hash"] = bh.get_material_hash(chgcar.cube_obj.structure) + row.update(pymatgen_to_optimade(chgcar.cube_obj.structure)) + row["compressed_charge_density"] = chgcar.grid_3d + + aeccar0 = ChgCarProcessor("AECCAR0", cube_class=Chgcar) + aeccar0.process() + row["compressed_aeccar0_density"] = chgcar.grid_3d + + aeccar1 = ChgCarProcessor("AECCAR1", cube_class=Chgcar) + aeccar1.process() + row["compressed_aeccar1_density"] = aeccar1.grid_3d + + aeccar2 = ChgCarProcessor("AECCAR2", cube_class=Chgcar) + aeccar2.process() + row["compressed_aeccar2_density"] = aeccar2.grid_3d + + ## Bader Charge Partitioning + MatPESStaticSet(Vasprun("vasprun").structures[0]).potcar.write_file("POTCAR") + params = ["AECCAR0", "AECCAR2"] + perl_script = subprocess.Popen( + [PERL_CHGCARSUM_FILE, *params], stdout=sys.stdout + ) + perl_script.communicate() + ba = BaderAnalysis( + os.path.join(os.getcwd(), "CHGCAR"), + os.path.join(os.getcwd(), "POTCAR"), + chgref_filename=os.path.join(os.getcwd(), "CHGCAR_sum"), + bader_path=BADER_PATH, + ) + row["bader_charges"] = ba.get_charge_decorated_structure().site_properties[ + "charge" + ] + row["bader_atomic_volume"] = ba.summary['atomic_volume'] + + data.append(row) + + # df = pd.DataFrame(data) + # 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