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How to install sgdml via python pip




sgdml - Reference implementation of the GDML and sGDML force field models., it belongs to Classifiers:

- Intended Audience :: Education
- Operating System :: MacOS
- Operating System :: MacOS :: MacOS X
- Topic :: Scientific/Engineering :: Chemistry
- Topic :: Scientific/Engineering :: Physics

When you know about this project and you want to new install sgdml to support your project or you get trouble as ModuleNotFoundError: No module named "sgdml" or ImportError: cannot import name "sgdml" in your project, let follow this tutorial to install sgdml



Installation:

Step 1: First, ensure you installed pip in your os, to check pip has been installed on your computer

In Windows (CMD):

py -m pip --version

In Unix/macOS:

python3 -m pip --version

Ensure pip, setuptools, and wheel are up to date:

In Windows (CMD):

py -m pip install --upgrade pip setuptools wheel

In Unix/macOS:

python3 -m pip install --upgrade pip setuptools wheel


Optional - If you want to install in virtual environment:

In Windows (CMD):

- Install virtualenv - if you installed it, please ignore

py -m pip install --user virtualenv

- Create a virtual environment

py -m venv test_sgdml_env

- Active the virtual environment

test_sgdml_env\Scripts\active

In Unix/macOS:

- Install virtualenv - if you installed it, please ignore

pip3 install virtualenv

- Create a virtual environment

python3 -m venv test_sgdml_env

- Active the virtual environment

source test_sgdml_env/bin/active


Step 2: OK, now, let flow below content to start the installation sgdml

To install sgdml on Windows(CMD):

py -m pip install sgdml

To install sgdml on Unix/macOs:

pip install sgdml


Step 3: If you want to install a specific sgdml version, add ==<sgdml version> to the end command line

Example:

pip install sgdml==0.2.0.dev0                                                        pre-release


Please see the version list below table:

VersionReleased dateCommand
sgdml 0.5.22022-08-17T10:16:57Windows:

py -m pip install sgdml==0.5.2

Unix/macOs:

pip install sgdml==0.5.2

sgdml 0.5.12022-07-19T14:51:59Windows:

py -m pip install sgdml==0.5.1

Unix/macOs:

pip install sgdml==0.5.1

sgdml 0.5.02022-07-19T14:10:52Windows:

py -m pip install sgdml==0.5.0

Unix/macOs:

pip install sgdml==0.5.0

sgdml 0.4.102021-02-04T13:37:11Windows:

py -m pip install sgdml==0.4.10

Unix/macOs:

pip install sgdml==0.4.10

sgdml 0.4.42020-05-28T11:18:33Windows:

py -m pip install sgdml==0.4.4

Unix/macOs:

pip install sgdml==0.4.4

sgdml 0.4.32020-05-05T16:29:30Windows:

py -m pip install sgdml==0.4.3

Unix/macOs:

pip install sgdml==0.4.3

sgdml 0.4.12020-02-11T12:54:52Windows:

py -m pip install sgdml==0.4.1

Unix/macOs:

pip install sgdml==0.4.1

sgdml 0.4.02019-12-16T16:16:41Windows:

py -m pip install sgdml==0.4.0

Unix/macOs:

pip install sgdml==0.4.0

sgdml 0.3.22019-08-19T14:02:05Windows:

py -m pip install sgdml==0.3.2

Unix/macOs:

pip install sgdml==0.3.2

sgdml 0.2.32019-02-24T16:55:18Windows:

py -m pip install sgdml==0.2.3

Unix/macOs:

pip install sgdml==0.2.3


Step 4: Otherwise, you can install sgdml from local archives:

Download the distribution file from sgdml-0.5.2.tar.gz or the specific sgdml version in the below list of distribution

After that, install by command:

On Windows(CMD):

py -m pip install <path_to_sgdml_downloaded_file>

On Unix/macOs:

pip install <path_to_sgdml_downloaded_file>


List distribution:


Project link:

- Homepage