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- Renamed amber21-11_linux to amber_linux
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- Using AmberTools 23.3
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alanwilter committed Oct 24, 2023
1 parent 454e0d0 commit 51cd95d
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Showing 3 changed files with 22 additions and 22 deletions.
6 changes: 3 additions & 3 deletions .github/workflows/check_acpype.yml
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Expand Up @@ -46,8 +46,8 @@ jobs:
run: |
echo "PYTEST_ADDOPTS=--random-order" >> $GITHUB_ENV
echo "DEBIAN_FRONTEND=noninteractive" >> $GITHUB_ENV
echo "AMBERHOME=$PWD/acpype/amber21-11_linux" >> $GITHUB_ENV
echo "$PWD/acpype/amber21-11_linux/bin" >> $GITHUB_PATH
echo "AMBERHOME=$PWD/acpype/amber_linux" >> $GITHUB_ENV
echo "$PWD/acpype/amber_linux/bin" >> $GITHUB_PATH
- name: Install dependencies
run: |
Expand All @@ -68,7 +68,7 @@ jobs:
ldd $(which obabel)
obabel -:"cccc" -o pdb
which antechamber
ldd /home/runner/work/acpype/acpype/acpype/amber21-11_linux/bin/wrapped_progs/antechamber
ldd /home/runner/work/acpype/acpype/acpype/amber_linux/bin/wrapped_progs/antechamber
antechamber -h
- name: Lint with flake8
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32 changes: 16 additions & 16 deletions MANIFEST.in
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Expand Up @@ -14,19 +14,19 @@ include acpype/amber21-11_os/dat/leap/parm/*
include acpype/amber21-11_os/lib/*
include acpype/amber21-11_os/bin/*
include acpype/amber21-11_os/bin/wrapped_progs/*
include acpype/amber21-11_linux/*
include acpype/amber21-11_linux/dat/antechamber/*
include acpype/amber21-11_linux/dat/chamber/*
include acpype/amber21-11_linux/dat/leap/*
include acpype/amber21-11_linux/dat/leap/cmd/*
include acpype/amber21-11_linux/dat/leap/cmd/oldff/*
include acpype/amber21-11_linux/dat/leap/lib/*
include acpype/amber21-11_linux/dat/leap/lib/oldff/*
include acpype/amber21-11_linux/dat/leap/pixmaps/*
include acpype/amber21-11_linux/dat/leap/prep/*
include acpype/amber21-11_linux/dat/leap/prep/oldff/*
include acpype/amber21-11_linux/dat/leap/prep/protonated_nucleic/*
include acpype/amber21-11_linux/dat/leap/parm/*
include acpype/amber21-11_linux/lib/*
include acpype/amber21-11_linux/bin/*
include acpype/amber21-11_linux/bin/wrapped_progs/*
include acpype/amber_linux/*
include acpype/amber_linux/dat/antechamber/*
include acpype/amber_linux/dat/chamber/*
include acpype/amber_linux/dat/leap/*
include acpype/amber_linux/dat/leap/cmd/*
include acpype/amber_linux/dat/leap/cmd/oldff/*
include acpype/amber_linux/dat/leap/lib/*
include acpype/amber_linux/dat/leap/lib/oldff/*
include acpype/amber_linux/dat/leap/pixmaps/*
include acpype/amber_linux/dat/leap/prep/*
include acpype/amber_linux/dat/leap/prep/oldff/*
include acpype/amber_linux/dat/leap/prep/protonated_nucleic/*
include acpype/amber_linux/dat/leap/parm/*
include acpype/amber_linux/lib/*
include acpype/amber_linux/bin/*
include acpype/amber_linux/bin/wrapped_progs/*
6 changes: 3 additions & 3 deletions acpype/utils.py
Original file line number Diff line number Diff line change
Expand Up @@ -272,9 +272,9 @@ def set_for_pip(binaries):
if which(binaries["ac_bin"]) is None:
LOCAL_PATH = os.path.dirname(__file__)
if sys.platform == "linux":
os.environ["PATH"] += os.pathsep + LOCAL_PATH + "/amber21-11_linux/bin"
os.environ["AMBERHOME"] = LOCAL_PATH + "/amber21-11_linux/"
os.environ["LD_LIBRARY_PATH"] = LOCAL_PATH + "/amber21-11_linux/lib/"
os.environ["PATH"] += os.pathsep + LOCAL_PATH + "/amber_linux/bin"
os.environ["AMBERHOME"] = LOCAL_PATH + "/amber_linux/"
os.environ["LD_LIBRARY_PATH"] = LOCAL_PATH + "/amber_linux/lib/"
elif sys.platform == "darwin":
os.environ["PATH"] += os.pathsep + LOCAL_PATH + "/amber21-11_os/bin"
os.environ["AMBERHOME"] = LOCAL_PATH + "/amber21-11_os/"
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