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OpenDAS
OpenFold
Commits
754d2ba8
Commit
754d2ba8
authored
Sep 22, 2021
by
Gustaf Ahdritz
Browse files
Add conda env scripts
parent
75c79b79
Changes
4
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4 changed files
with
19 additions
and
2 deletions
+19
-2
scripts/activate_conda_env.sh
scripts/activate_conda_env.sh
+6
-0
scripts/deactivate_conda_env.sh
scripts/deactivate_conda_env.sh
+3
-0
scripts/install_third_party_dependencies.sh
scripts/install_third_party_dependencies.sh
+7
-2
scripts/vars.sh
scripts/vars.sh
+3
-0
No files found.
scripts/activate_conda_env.sh
0 → 100644
View file @
754d2ba8
#!/bin/bash
source
scripts/vars.sh
source
lib/conda/etc/profile.d/conda.sh
conda activate
$ENV_NAME
scripts/deactivate_conda_env.sh
0 → 100644
View file @
754d2ba8
#!/bin/bash
conda deactivate
scripts/install_third_party_dependencies.sh
View file @
754d2ba8
#!/bin/bash
#!/bin/bash
source
scripts/vars.sh
# Install Miniconda locally
# Install Miniconda locally
rm
-rf
lib/conda
rm
-rf
lib/conda
rm
-f
/tmp/Miniconda3-latest-Linux-x86_64.sh
rm
-f
/tmp/Miniconda3-latest-Linux-x86_64.sh
...
@@ -11,14 +13,17 @@ wget -q -P /tmp \
...
@@ -11,14 +13,17 @@ wget -q -P /tmp \
# Grab conda-only packages
# Grab conda-only packages
PATH
=
lib/conda/bin:
$PATH
PATH
=
lib/conda/bin:
$PATH
conda update
-qy
conda
\
conda update
-qy
conda
\
&&
conda create
--name
$ENV_NAME
-y
python
==
3.9.5
\
&&
source
lib/conda/etc/profile.d/conda.sh
\
&&
conda activate
$ENV_NAME
\
&&
pip
install
-r
requirements.txt
\
&&
conda
install
-qy
-c
conda-forge
\
&&
conda
install
-qy
-c
conda-forge
\
python
=
3.9
\
openmm
=
7.5.1
\
openmm
=
7.5.1
\
pdbfixer
pdbfixer
# Install DeepMind's OpenMM patch
# Install DeepMind's OpenMM patch
OPENFOLD_DIR
=
$PWD
OPENFOLD_DIR
=
$PWD
pushd
lib/conda/lib/python3.9/site-packages/
\
pushd
lib/conda/
envs/
$ENV_NAME
/
lib/python3.9/site-packages/
\
&&
patch
-p0
<
$OPENFOLD_DIR
/lib/openmm.patch
\
&&
patch
-p0
<
$OPENFOLD_DIR
/lib/openmm.patch
\
&&
popd
&&
popd
...
...
scripts/vars.sh
0 → 100644
View file @
754d2ba8
#!/bin/bash
ENV_NAME
=
openfold_venv
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