From 3a8e11a6d08379d2a8a2fb1e606a304b74227801 Mon Sep 17 00:00:00 2001 From: John Chodera Date: Sun, 5 Jul 2015 21:04:07 -0400 Subject: [PATCH] Added printing of number of atoms to test-openmm-platforms. Fixed version number in setup.py. --- openmmtools/scripts/test_openmm_platforms.py | 7 +++++-- setup.py | 2 +- 2 files changed, 6 insertions(+), 3 deletions(-) diff --git a/openmmtools/scripts/test_openmm_platforms.py b/openmmtools/scripts/test_openmm_platforms.py index 41885d159..5ebdd7efe 100644 --- a/openmmtools/scripts/test_openmm_platforms.py +++ b/openmmtools/scripts/test_openmm_platforms.py @@ -379,10 +379,13 @@ def main(): logger.info("Skipping %s due to missing dependency" % class_name) continue - logger.info("%s" % class_name) - + # Create test system instance. testsystem = testsystem_class() [system, positions] = [testsystem.system, testsystem.positions] + + logger.info("%s (%d atoms)" % (class_name, testsystem.system.getNumParticles())) + + # Compute reference potential and force [reference_potential, reference_force] = compute_potential_and_force(system, positions, reference_platform) # Test all platforms. diff --git a/setup.py b/setup.py index f679e2a23..755c79ed8 100644 --- a/setup.py +++ b/setup.py @@ -14,7 +14,7 @@ DOCLINES = __doc__.split("\n") ######################## -VERSION = "0.6.2" +VERSION = "0.7.1" ISRELEASED = False __version__ = VERSION ########################