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Fix env #652

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merged 5 commits into from
May 14, 2023
Merged

Fix env #652

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6a9c3fd
Create new wip without nosetests
kfir4444 May 9, 2023
265fca0
Update arc_env file
kfir4444 May 13, 2023
a2e18fd
Change where we look for xtb
calvinp0 May 12, 2023
2d40aa8
XTB 6.3.3
calvinp0 May 13, 2023
8d1aac8
Clean up paths for xtb_path
calvinp0 May 13, 2023
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2 changes: 1 addition & 1 deletion arc/settings/settings.py
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Original file line number Diff line number Diff line change
Expand Up @@ -334,7 +334,7 @@

paths = list()
paths.append(os.path.join(os.path.dirname(os.path.dirname(os.path.dirname(sys.executable))),
'arc_env', 'bin', 'xtb'))
'xtb_env', 'bin', 'xtb'))
paths.append(os.path.join(home, 'anaconda3', 'envs', 'arc_env', 'bin', 'xtb'))
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paths.append(os.path.join(home, 'anaconda3', 'envs', 'xtb_env', 'bin', 'xtb'))
paths.append(os.path.join(home, 'miniconda3', 'envs', 'arc_env', 'bin', 'xtb'))
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24 changes: 5 additions & 19 deletions arc/utils/wip.py
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@@ -1,26 +1,12 @@
#!/usr/bin/env python
# encoding: utf-8
#
# Decorator to mark a unit test as a "work_in_progress"
# From http://www.natpryce.com/articles/000788.html
# Copyright 2011 Nat Pryce. Posted 2011-05-30
import unittest
from functools import wraps

from nose.plugins.attrib import attr
from nose.plugins.skip import SkipTest


def fail(message):
raise AssertionError(message)


def work_in_progress(f):
@wraps(f)
def run_test(*args, **kwargs):
def wrapper(*args, **kwargs):
try:
f(*args, **kwargs)
except Exception as e:
raise SkipTest("WIP test failed: " + str(e))
fail("test passed but marked as work in progress")

return attr('work_in_progress')(run_test)
raise unittest.SkipTest("WIP test failed: " + str(e))
raise AssertionError("test passed but marked as work in progress")
return wrapper
8 changes: 6 additions & 2 deletions devtools/install_xtb.sh
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Expand Up @@ -38,6 +38,10 @@ else
conda activate xtb_env
fi

$COMMAND_PKG install -c conda-forge xtb -y
# Install xtb
$COMMAND_PKG install -n xtb_env -c conda-forge xtb=6.3.3 -y

# Install pyyaml
$COMMAND_PKG install -c anaconda pyyaml -y
$COMMAND_PKG activate base

$COMMAND_PKG deactivate
8 changes: 4 additions & 4 deletions environment.yml
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Expand Up @@ -3,10 +3,12 @@ channels:
- defaults
- rmg
- conda-forge
- cantera
- anaconda
dependencies:
- cairo
- cairocffi
- rmg::cantera >=2.3.0
- cantera::cantera=2.6
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maybe >=?

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That operator is not generally considered good practice, at his worst this scrambles your dependencies without the developer's knowing, at this best it gives you exactly what you want.

- conda-forge::cclib >=1.7.0
- rmg::chemprop
- coolprop
Expand All @@ -25,9 +27,8 @@ dependencies:
- mpmath
- rmg::muq2
- networkx
- nose
- rmg::numdifftools
- numpy >=1.10.0
- numpy==1.20.1
- conda-forge::openbabel >= 3
- pandas
- psutil
Expand Down Expand Up @@ -57,5 +58,4 @@ dependencies:
- mako
- pytables
- anaconda::pytest
- conda-forge::xtb
- conda-forge::pytest-cov