diff --git a/arc/settings/settings.py b/arc/settings/settings.py index 7e067a112a..f3d466d901 100644 --- a/arc/settings/settings.py +++ b/arc/settings/settings.py @@ -334,14 +334,10 @@ paths = list() paths.append(os.path.join(os.path.dirname(os.path.dirname(os.path.dirname(sys.executable))), - 'arc_env', 'bin', 'xtb')) -paths.append(os.path.join(home, 'anaconda3', 'envs', 'arc_env', 'bin', 'xtb')) + 'xtb_env', 'bin', 'xtb')) paths.append(os.path.join(home, 'anaconda3', 'envs', 'xtb_env', 'bin', 'xtb')) -paths.append(os.path.join(home, 'miniconda3', 'envs', 'arc_env', 'bin', 'xtb')) paths.append(os.path.join(home, 'miniconda3', 'envs', 'xtb_env', 'bin', 'xtb')) -paths.append(os.path.join(home, '.conda', 'envs', 'arc_env', 'bin', 'xtb')) paths.append(os.path.join(home, '.conda', 'envs', 'xtb_env', 'bin', 'xtb')) -paths.append(os.path.join('/Local/ce_dana', 'anaconda3', 'envs', 'arc_env', 'bin', 'xtb')) paths.append(os.path.join('/Local/ce_dana', 'anaconda3', 'envs', 'xtb_env', 'bin', 'xtb')) for xtb_path in paths: if os.path.isfile(xtb_path): diff --git a/arc/utils/wip.py b/arc/utils/wip.py index ce7f1589ad..f33748851d 100644 --- a/arc/utils/wip.py +++ b/arc/utils/wip.py @@ -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 diff --git a/devtools/install_xtb.sh b/devtools/install_xtb.sh index b80b9c6978..b8fbdc7187 100644 --- a/devtools/install_xtb.sh +++ b/devtools/install_xtb.sh @@ -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 diff --git a/environment.yml b/environment.yml index c19dd0dcd6..6a0001cbdd 100644 --- a/environment.yml +++ b/environment.yml @@ -3,10 +3,12 @@ channels: - defaults - rmg - conda-forge + - cantera + - anaconda dependencies: - cairo - cairocffi - - rmg::cantera >=2.3.0 + - cantera::cantera=2.6 - conda-forge::cclib >=1.7.0 - rmg::chemprop - coolprop @@ -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 @@ -57,5 +58,4 @@ dependencies: - mako - pytables - anaconda::pytest - - conda-forge::xtb - conda-forge::pytest-cov