From 10d09aca74d1d0ba6b3c9a8078e2d2c2e078bd8a Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Wed, 29 May 2024 08:51:53 -0400 Subject: [PATCH] apply corrections to i-PI package on PyPi --- doc/src/Commands_removed.rst | 2 +- doc/src/Tools.rst | 6 +++--- doc/src/fix_ipi.rst | 2 +- 3 files changed, 5 insertions(+), 5 deletions(-) diff --git a/doc/src/Commands_removed.rst b/doc/src/Commands_removed.rst index c1ea896dbd..e37f8755d7 100644 --- a/doc/src/Commands_removed.rst +++ b/doc/src/Commands_removed.rst @@ -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. diff --git a/doc/src/Tools.rst b/doc/src/Tools.rst index 233d0ca8d4..342ef081de 100644 --- a/doc/src/Tools.rst +++ b/doc/src/Tools.rst @@ -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: diff --git a/doc/src/fix_ipi.rst b/doc/src/fix_ipi.rst index d9a10c7230..a1951d8996 100644 --- a/doc/src/fix_ipi.rst +++ b/doc/src/fix_ipi.rst @@ -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 """""""""""""""""""""""""""""""""""""""""""""""""""""""""""