Feedstock license: BSD-3-Clause
Home: http://www.plumed.org/
Package license: LGPL-3.0-only
Summary: Free energy calculations in molecular systems
Development: https://github.com/plumed/plumed2
Documentation: https://docs.metatensor.org/latest/atomistic/engines/plumed.html
PLUMED is an open source library for free energy calculations in molecular systems which works together with some of the most popular molecular dynamics engines. This version enables the metatomic integration.
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Installing plumed-metatomic from the metatensor channel can be achieved by adding metatensor to your channels with:
conda config --add channels metatensor
conda config --set channel_priority strict
Once the metatensor channel has been enabled, plumed-metatomic can be installed with conda:
conda install plumed-metatomic
or with mamba:
mamba install plumed-metatomic
It is possible to list all of the versions of plumed-metatomic available on your platform with conda:
conda search plumed-metatomic --channel metatensor
or with mamba:
mamba search plumed-metatomic --channel metatensor
Alternatively, mamba repoquery may provide more information:
# Search all versions available on your platform:
mamba repoquery search plumed-metatomic --channel metatensor
# List packages depending on `plumed-metatomic`:
mamba repoquery whoneeds plumed-metatomic --channel metatensor
# List dependencies of `plumed-metatomic`:
mamba repoquery depends plumed-metatomic --channel metatensor
If you would like to improve the plumed-metatomic recipe or build a new
package version, please fork this repository and submit a PR. Upon submission,
your changes will be run on the appropriate platforms to give the reviewer an
opportunity to confirm that the changes result in a successful build. Once
merged, the recipe will be re-built and uploaded automatically to the
metatensor channel, whereupon the built conda packages will be available for
everybody to install and use from the metatensor channel.
Note that all branches in the metatensor/plumed-metatomic-feedstock are
immediately built and any created packages are uploaded, so PRs should be based
on branches in forks and branches in the main repository should only be used to
build distinct package versions.
In order to produce a uniquely identifiable distribution:
- If the version of a package is not being increased, please add or increase
the
build/number. - If the version of a package is being increased, please remember to return
the
build/numberback to 0.