merge branch 'master' of github.com:choderalab/openpathsampling into …

…features

openpathsampling/scripts/openmm.py

@@ -0,0 +1,108 @@
+import simtk.openmm as mm
+import os
+import os.path
+import re
+import conda.api
+import conda.config
+
+
+c1 = re.compile('([a-zA-Z0-9 ]*) ([\S]*): dlopen\(([\S]*), ([0-9]*)\): Library not loaded: ([\S]*)([\s]*)Referenced from: ([\S]*)([\s]*)Reason: ([a-zA-Z0-9 ]*)')
+subdirs = ['DIR', 'PLUGIN_DIR', 'LIB_PATH']
+openmm_envs = [env for env in os.environ if 'openmm' in env.lower()]
+err = []
+
+if not os.path.isdir(mm.Platform.getDefaultPluginsDirectory()):
+    err += ['The default Plugin path "{0}" does not exist.'.format(
+        mm.Platform.getDefaultPluginsDirectory()
+        )]
+
+# for env in openmm_envs:
+#     if 'dir' in env.lower() or 'path' in env.lower():
+#         path = os.environ[env]
+#         if not os.path.isdir(path):
+#             err += ['Error in environment variable "{0}": Path "{1}" does not exist!'.format(env, path)]
+
+for sub in subdirs:
+    env = 'OPENMM_' + sub
+    if env not in os.environ:
+        err += ['Needed environment variable "{0}" not set!'.format(env)]
+    else:
+        path = os.environ[env]
+
+        if not os.path.isdir(path):
+            err += ['Error in environment variable "{0}": Path "{1}" does not exist!'.format(env, path)]
+        else:
+            files = [f for f in os.listdir(path) if os.path.isfile(os.path.join(path, f))]
+            okay = False
+            for f in files:
+                if 'openmm' in os.path.join(path, f).lower():
+                    okay = True
+
+            if not okay:
+                err = ['Folder "{0}" in environment variable "{1}" does not contain files that are openmm specific. Check if the path is correct!'.format(path, env)]
+
+for s in mm.Platform.getPluginLoadFailures():
+    res = c1.search(s)
+    groups = res.groups()
+    if not os.path.isfile(groups[1]):
+        err += ['While loading a dynamic library the requested file "{0}" could not be found!'.format(groups[1])]
+    if not os.path.isfile(groups[2]) and groups[1] != groups[2]:
+        err += ['While loading a dynamic library the requested file "{0}" could not be found!'.format(groups[1])]
+
+if not err:
+    print 'No apparent errors detected'
+else:
+    print 'The following errors have been detected'
+    for e in err:
+        print e
+
+
+print 'Found the following installed platforms'
+
+possible_platforms = ['Reference', 'CPU', 'OpenCL', 'CUDA']
+
+platforms = []
+
+for pf_idx in range(mm.Platform.getNumPlatforms()):
+    pf = mm.Platform.getPlatform(pf_idx)
+    platforms += [(pf.getName(), pf.getSpeed(), '{0:20s} : {1:3.0f} x'.format(pf.getName(), pf.getSpeed()))]
+
+for pf in sorted(platforms, key=lambda x : x[1]):
+    print pf[2]
+
+if 'CUDA' not in [pf[0] for pf in platforms]:
+    print 'CUDA not working. If your machine has an NVidia graphics card make sure you have CUDA SDK Toolkit 7.0 and the CUDA Drivers installed.'
+
+if 'CPU' not in [pf[0] for pf in platforms]:
+    print 'CPU not working. This means probably that your Plugin directory is not set correctly. Check the above error messages.'
+
+if err:
+    conda_dir = conda.config.default_prefix
+    pkgs_dir = conda.config.pkgs_dirs[0]
+
+    for d in conda.config.pkgs_dirs:
+        for f in os.listdir(d):
+            if f[0] !='_' and f[-4:] != '.txt' and f[-4:] != '.bz2':
+                vals = f.split('-')
+                if len(vals) >= 3:
+                    version = vals[-2]
+                    last = vals[-1].split('_')
+                    name = '-'.join(vals[0:-2])
+
+                    sub_ver = last[-1]
+                    if len(last) > 1:
+                        specs = re.findall('([a-zA-z]+[0-9]+)', last[0])
+
+                    path = os.path.join(d,f)
+
+                    if name == 'openmm':
+                        txt = """
+# PATHS for OPENMM
+export OPENMM_DIR="%s"
+export OPENMM_PLUGIN_DIR="${OPENMM_DIR}/lib/plugins"
+export OPENMM_INCLUDE_PATH="${OPENMM_DIR}/include"
+export OPENMM_LIB_PATH="${OPENMM_DIR}/lib"
+                        """
+
+                        print "To fix the environment variables you could try adding the following passage to the end of your .bashrc"
+                        print txt % path