From e9f96c898c91657fb01dec7f592d1e95e80a5b45 Mon Sep 17 00:00:00 2001 From: RandomDefaultUser Date: Thu, 28 Nov 2024 16:25:18 +0000 Subject: [PATCH] deploy: dddccd476e1da81c03922469fd223e3cdc8db91f --- _sources/install/installing_mala.rst.txt | 4 ++-- api/mala.descriptors.atomic_density.html | 2 +- api/mala.descriptors.bispectrum.html | 2 +- api/mala.descriptors.descriptor.html | 2 +- ...mala.descriptors.minterpy_descriptors.html | 2 +- install/installing_mala.html | 4 ++-- objects.inv | Bin 7435 -> 7435 bytes searchindex.js | 2 +- 8 files changed, 9 insertions(+), 9 deletions(-) diff --git a/_sources/install/installing_mala.rst.txt b/_sources/install/installing_mala.rst.txt index d9d740a95..fd58087b7 100644 --- a/_sources/install/installing_mala.rst.txt +++ b/_sources/install/installing_mala.rst.txt @@ -4,8 +4,8 @@ Installing MALA Prerequisites ************** -MALA does not depend on a specific Python version. The most recent Python -version it has been tested with successfully is Python ``3.10.4``. +MALA supports any Python version starting from ``3.10.4``. No upper limit on +Python versions are enforced. The most recent *tested* version is ``3.10.12``. MALA requires ``torch`` in order to function. As the installation of torch depends highly on the architecture you are using, ``torch`` will not diff --git a/api/mala.descriptors.atomic_density.html b/api/mala.descriptors.atomic_density.html index 62fa89c8c..9a53ca705 100644 --- a/api/mala.descriptors.atomic_density.html +++ b/api/mala.descriptors.atomic_density.html @@ -111,7 +111,7 @@

Gaussian descriptor class.

-class AtomicDensity(params: Parameters = None)[source]
+class AtomicDensity(params: Parameters | None = None)[source]

Bases: Descriptor

Class for calculation and parsing of Gaussian descriptors.

diff --git a/api/mala.descriptors.bispectrum.html b/api/mala.descriptors.bispectrum.html index fccfc2a03..80c170219 100644 --- a/api/mala.descriptors.bispectrum.html +++ b/api/mala.descriptors.bispectrum.html @@ -111,7 +111,7 @@

Bispectrum descriptor class.

-class Bispectrum(params: Parameters = None)[source]
+class Bispectrum(params: Parameters | None = None)[source]

Bases: Descriptor

Class for calculation and parsing of bispectrum descriptors.

diff --git a/api/mala.descriptors.descriptor.html b/api/mala.descriptors.descriptor.html index 78c090f7e..924fac117 100644 --- a/api/mala.descriptors.descriptor.html +++ b/api/mala.descriptors.descriptor.html @@ -111,7 +111,7 @@

Base class for all descriptor calculators.

-class Descriptor(params: Parameters = None)[source]
+class Descriptor(params: Parameters | None = None)[source]

Bases: PhysicalData

Base class for all descriptors available in MALA.

Descriptors encode the atomic fingerprint of a DFT calculation.

diff --git a/api/mala.descriptors.minterpy_descriptors.html b/api/mala.descriptors.minterpy_descriptors.html index 14c3e8fd5..bef7d7786 100644 --- a/api/mala.descriptors.minterpy_descriptors.html +++ b/api/mala.descriptors.minterpy_descriptors.html @@ -111,7 +111,7 @@

Minterpy descriptor class.

-class MinterpyDescriptors(params: Parameters = None)[source]
+class MinterpyDescriptors(params: Parameters | None = None)[source]

Bases: Descriptor

Class for calculation and parsing of Minterpy descriptors.

Marked for deprecation.

diff --git a/install/installing_mala.html b/install/installing_mala.html index 44b34e7ad..d814c295d 100644 --- a/install/installing_mala.html +++ b/install/installing_mala.html @@ -99,8 +99,8 @@

Installing MALA

Prerequisites

-

MALA does not depend on a specific Python version. The most recent Python -version it has been tested with successfully is Python 3.10.4.

+

MALA supports any Python version starting from 3.10.4. No upper limit on +Python versions are enforced. The most recent tested version is 3.10.12.

MALA requires torch in order to function. As the installation of torch depends highly on the architecture you are using, torch will not automatically be installed alongside MALA. Please obtain a suitable version diff --git a/objects.inv b/objects.inv index ff6621a6ea635d2f12a98e669416c52fea1bb3fc..29dd60c1f9e39891a2012cf0e867f64addf1a288 100644 GIT binary patch delta 23 ecmeCS>b9DYz++^po1T)AlAN4kV!knFz6=0ghX@-0 delta 23 ecmeCS>b9DYz+-5vo1ScxYM7K{Zn-gMz6=0cbqBTp diff --git a/searchindex.js b/searchindex.js index e3189aa5f..e67cac294 100644 --- a/searchindex.js +++ b/searchindex.js @@ -1 +1 @@ -Search.setIndex({"alltitles": {"API reference": [[70, "api-reference"]], "Adding dependencies": [[0, "adding-dependencies"]], "Adding training data": [[75, "adding-training-data"]], "Advanced optimization algorithms": [[3, "advanced-optimization-algorithms"]], "Advanced options": [[1, "advanced-options"]], "Advanced training metrics": [[6, "advanced-training-metrics"]], "Basic hyperparameter optimization": [[72, "basic-hyperparameter-optimization"]], "Branching strategy": [[0, "branching-strategy"]], "Build LAMMPS": [[78, "build-lammps"]], "Build Quantum ESPRESSO": [[80, "build-quantum-espresso"]], "Build documentation locally (Optional)": [[79, "build-documentation-locally-optional"]], "Building and training a model": [[75, "building-and-training-a-model"]], "Checkpointing a hyperparameter search": [[3, "checkpointing-a-hyperparameter-search"]], "Checkpointing a training run": [[6, "checkpointing-a-training-run"]], "Citing MALA": [[76, "citing-mala"]], "Contents": [[77, "contents"]], "Contributions": [[0, "contributions"]], "Creating a release": [[0, "creating-a-release"]], "Data conversion": [[73, "data-conversion"]], "Data generation": [[73, "data-generation"]], "Data generation and conversion": [[73, "data-generation-and-conversion"]], "Developing code": [[0, "developing-code"]], "Downloading and adding example data (Recommended)": [[79, "downloading-and-adding-example-data-recommended"]], "Formatting code": [[0, "formatting-code"]], "Getting started with MALA": [[71, "getting-started-with-mala"]], "How does MALA work?": [[77, "how-does-mala-work"]], "Improved data conversion": [[2, "improved-data-conversion"]], "Improved hyperparameter optimization": [[3, "improved-hyperparameter-optimization"]], "Improved training performance": [[6, "improved-training-performance"]], "Installation": [[81, "installation"]], "Installing LAMMPS": [[78, "installing-lammps"]], "Installing MALA": [[79, "installing-mala"]], "Installing Quantum ESPRESSO (total energy module)": [[80, "installing-quantum-espresso-total-energy-module"]], "Installing the Python extension": [[78, "installing-the-python-extension"], [80, "installing-the-python-extension"]], "Installing the Python library": [[79, "installing-the-python-library"]], "Issues": [[0, "issues"]], "License": [[0, "license"]], "List of hyperparameters": [[72, "list-of-hyperparameters"], [72, "id1"]], "Logging metrics during training": [[6, "logging-metrics-during-training"]], "MALA contributors": [[0, "mala-contributors"]], "MALA publications": [[77, "mala-publications"]], "Parallel data conversion": [[2, "parallel-data-conversion"]], "Parallel predictions": [[5, "parallel-predictions"]], "Parallelizing a hyperparameter search": [[3, "parallelizing-a-hyperparameter-search"]], "Predictions on GPUs": [[5, "predictions-on-gpus"]], "Prerequisites": [[78, "prerequisites"], [79, "prerequisites"], [80, "prerequisites"]], "Pull Requests": [[0, "pull-requests"]], "Setting parameters": [[75, "setting-parameters"]], "Storing data with OpenPMD": [[4, "storing-data-with-openpmd"]], "Testing a model": [[75, "testing-a-model"]], "Training an ML-DFT model": [[75, "training-an-ml-dft-model"]], "Training in parallel": [[6, "training-in-parallel"]], "Tuning descriptors": [[2, "id1"]], "Using MALA in production": [[5, "using-mala-in-production"]], "Using ML-DFT models for predictions": [[74, "using-ml-dft-models-for-predictions"]], "Using a GPU": [[6, "using-a-gpu"]], "Using lazy loading": [[6, "using-lazy-loading"]], "Using the MALA ASE calculator": [[74, 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