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Martin Kurečka
Plumed AlphaFold
Commits
e51a29ef
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Commit
e51a29ef
authored
5 years ago
by
Giovanni Bussi
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Updated conda instructions to conda-forge channel
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CHANGES/v2.5.md
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CHANGES/v2.5.md
user-doc/Installation.md
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CHANGES/v2.5.md
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@@ -187,4 +187,4 @@ For users:
- `
Plumed
` object can be explicitly finalized using `
finalize()
`. Can be used to make sure all files are closed,
but it is not necessary if the `
Plumed
` object gets correctly collected by Python.
- `
Plumed
` object can be used in context managers (e.g. `
with plumed.Plumed() as p:
`
).
-
Precompiled binaries are available on
[
Anaconda cloud
](
https://anaconda.org/
plumed
/plumed
)
.
-
Precompiled binaries are available on Anaconda cloud
on the
[
conda-forge channel
](
https://anaconda.org/
conda-forge
/plumed
)
.
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user-doc/Installation.md
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@@ -630,16 +630,26 @@ gromacs once for all and combine it with your working version of PLUMED.
If you use the conda package manager you can install a precompiled PLUMED binary using the following command:
\v
erbatim
> conda install -c plumed/label/testing plumed
> conda install -c conda-forge plumed
\e
ndverbatim
Similarly, the python wrappers can be installed with
\v
erbatim
> conda install -c conda-forge py-plumed
\e
ndverbatim
\w
arning Currently this is a test version. Starting with PLUMED 2.5.2 it will be possible to download
the latest official release.
These packages are part of
[
conda-forge
](
https://anaconda.org/conda-forge
)
and as such should be binary compatible
with other codes from the same distribution. Notice that it should also be possible to combine the installed
plumed kernel with an MD code compiled outside of conda (or within a different conda environment)
if plumed is linked in runtime mode.
The only variable that you need to set in order to access to the installed plumed kernel is
`PLUMED_KERNEL`
(e.g.,
`export PLUMED_KERNEL=/conda/prefix/lib/libplumedKernel.so`
).
Notice that binaries are only available for Linux and MacOS and that they have a limited number of features.
In particular, they do not support MPI, nor the other optional libraries used by PLUMED, and do not
include optional modules. However, they can be used to quickly install a working PLUMED version
without the need to have a compiler.
In particular, they do not support MPI and do not include optional modules.
However, they can be used to quickly install a working PLUMED version without the need to have a compiler.
Notice that there are additional conda packages on the
[
plumed
](
https://anaconda.org/plumed/plumed
)
channel.
Those packages are for testing only.
\s
ection installingonacluster Installing PLUMED on a cluster
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