apply corrections to i-PI package on PyPi
This commit is contained in:
@ -151,7 +151,7 @@ and allow running LAMMPS with GPU acceleration.
|
||||
i-PI tool
|
||||
---------
|
||||
|
||||
.. deprecated:: TBD
|
||||
.. versionchanged:: TBD
|
||||
|
||||
The i-PI tool has been removed from the LAMMPS distribution. Instead,
|
||||
instructions to install i-PI from PyPi via pip are provided.
|
||||
|
||||
@ -383,14 +383,14 @@ i-PI tool
|
||||
|
||||
The tools/i-pi directory used to contain a bundled version of the i-PI
|
||||
software package for use with LAMMPS. This version, however, was
|
||||
removed in 05/2024.
|
||||
removed in 06/2024.
|
||||
|
||||
The i-PI package was created and is maintained by Michele Ceriotti,
|
||||
michele.ceriotti at gmail.com, to interface to a variety of molecular
|
||||
dynamics codes.
|
||||
|
||||
i-PI is now available via PyPi using the pip package manager at:
|
||||
https://pypi.org/project/i-PI/
|
||||
https://pypi.org/project/ipi/
|
||||
|
||||
Here are the commands to set up a virtual environment and install
|
||||
i-PI into it with all its dependencies.
|
||||
@ -400,7 +400,7 @@ i-PI into it with all its dependencies.
|
||||
python -m venv ipienv
|
||||
source ipienv/bin/activate
|
||||
pip install --upgrade pip
|
||||
pip install i-PI
|
||||
pip install ipi
|
||||
|
||||
To install the development version from GitHub, please use:
|
||||
|
||||
|
||||
@ -88,7 +88,7 @@ the pip package manager.
|
||||
python -m venv ipienv
|
||||
source ipienv/bin/activate
|
||||
pip install --upgrade pip
|
||||
pip install i-PI
|
||||
pip install ipi
|
||||
|
||||
Restart, fix_modify, output, run start/stop, minimize info
|
||||
"""""""""""""""""""""""""""""""""""""""""""""""""""""""""""
|
||||
|
||||
Reference in New Issue
Block a user