(#284) Small Test editions

* Now tests check if CUDA is installed.
* Set energy tolerance to 1kcal/mol.
* Changed dipole output so that INTEL does not break things.
* Now travis makes some tests.

Author: fedepedron

.travis.yml

@@ -1,5 +1,6 @@
 language: cpp
 sudo: required
 before_install:
-  - sudo apt-get install gfortran liblapack-dev libblas-dev
-script: ./configure && make -j cpu=1 cuda=0
+  - sudo apt-get install gfortran liblapack-dev libblas-dev python2.7
+before_script: ./configure && make -j cpu=1 cuda=0 && cd test
+script: travis_wait ./run_travis_test.py

lioamber/fileio/output_others.f90

@@ -49,6 +49,7 @@ subroutine write_dipole(dipxyz, u, uid, header)
    double precision, intent(in) :: dipxyz(3), u
    integer         , intent(in) :: uid
    logical         , intent(in) :: header
+   character(len=40) :: out_fmt = '(4(2x,F13.9))'
 
    open(unit = uid, file = "dipole_moment")
    if (style) then
@@ -64,10 +65,10 @@ subroutine write_dipole(dipxyz, u, uid, header)
    else
       if (header) then
          write(UID,*)
-         write(UID,*) '#DIPOLE MOMENT, X Y Z COMPONENTS AND NORM (DEBYES)'
+         write(UID,'(A)') '#DIPOLE MOMENT, X Y Z COMPONENTS AND NORM (DEBYES)'
          write(UID,*)
       else
-         write(UID,*) dipxyz(1), dipxyz(2), dipxyz(3), u
+         write(UID,out_fmt) dipxyz(1), dipxyz(2), dipxyz(3), u
       endif
    endif
 

test/compile.py

@@ -11,7 +11,7 @@ def set_options(flag):
    return options
 
 
-def compilar(options):
+def compile_lio(options):
    liodir = os.path.abspath("../")
    devnull = open(os.devnull, "w")
    cmd = ["tests_engine/build.sh", liodir, options]
@@ -26,23 +26,45 @@ def run_lio():
    process.wait()
    return process.returncode
 
+# Verifies if CUDA is installed. Returns
+def cuda_is_installed():
+   devnull = open(os.devnull, 'wb')
+   process = subprocess.Popen(["nvcc --version"], shell=True, stdout=devnull, stderr=devnull)
+   try:
+        stdout, stderr = process.communicate()
+   except:
+        process.kill()
+        process.wait()
+        raise
+   retcode = process.poll()
+
+   is_installed = False
+   if (retcode == 0):
+      is_installed = True
+
+   return is_installed
 
 if __name__ == "__main__":
-   comp = ["cuda","intel","precision"]
+   if (cuda_is_installed()):
+      print "CUDA Libraries detected."
+      comp = ["cuda","intel","precision"]
+   else:
+      print "CUDA libraries not detected. Will attempt CPU-only compilations."
+      comp = ["intel","precision"]
    seq = list(itertools.product(["0","1"],repeat=len(comp)))
    all_sets = []
 
    for cases in seq:
       compile_opts = dict([(comp[i],cases[i]) for i in xrange(0,len(comp))])
       if compile_opts["cuda"] == "1":
-         compile_opts["cuda"] = "2"
+         compile_opts["cuda"] =  "2"
 
       all_sets.append(compile_opts)
 
    for flag_set in all_sets:
       opts = set_options(flag_set)
       print "Compiling LIO with Options: %s" % opts.rstrip()
-      error = compilar(opts)
+      error = compile_lio(opts)
       if not error:
          print "\tSuccessfully compiled."
       else:

test/new_tests.py

@@ -6,18 +6,21 @@
 import subprocess
 
 def lio_env():
-    """"
-    Sets lio enviroment variables, adding g2g and
-    lioamber to LD_LIBRARY_PATH.
-    """
-
-    lioenv = os.environ.copy()
-    lioenv["LIOBIN"] = os.path.abspath("../liosolo/liosolo")
-    prev = lioenv["LD_LIBRARY_PATH"]
-    dirs = ["../g2g", "../lioamber"]
-    lioenv["LD_LIBRARY_PATH"] = ":".join([prev] + [os.path.abspath(p) for p in dirs])
-    lioenv["LIOHOME"] = os.path.abspath("../")
-    return lioenv
+   """"
+   Sets lio enviroment variables, adding g2g and
+   lioamber to LD_LIBRARY_PATH.
+   """
+
+   lioenv = os.environ.copy()
+   lioenv["LIOBIN"] = os.path.abspath("../liosolo/liosolo")
+   dirs = ["../g2g", "../lioamber"]
+   try:
+      prev = lioenv["LD_LIBRARY_PATH"]
+   except:
+      prev = ""
+   lioenv["LD_LIBRARY_PATH"] = ":".join([prev] + [os.path.abspath(p) for p in dirs])
+   lioenv["LIOHOME"] = os.path.abspath("../")
+   return lioenv
 
 
 def run_lio(dirs_with_tests):

test/run_travis_test.py

@@ -0,0 +1,64 @@
+#!/usr/bin/env python2.7
+
+import re
+import os
+import argparse
+import subprocess
+
+def lio_env():
+   """"
+   Sets lio enviroment variables, adding g2g and
+   lioamber to LD_LIBRARY_PATH.
+   """
+
+   lioenv = os.environ.copy()
+   lioenv["LIOBIN"] = os.path.abspath("../liosolo/liosolo")
+   dirs = ["../g2g", "../lioamber"]
+   try:
+      prev = lioenv["LD_LIBRARY_PATH"]
+   except:
+      prev = ""
+   lioenv["LD_LIBRARY_PATH"] = ":".join([prev] + [os.path.abspath(p) for p in dirs])
+   lioenv["LIOHOME"] = os.path.abspath("../")
+   return lioenv
+
+
+def run_lio(dirs_with_tests):
+   "Runs all Tests"
+   lioenv = lio_env()
+
+   for dir in dirs_with_tests:
+      is_file = os.path.isfile(os.path.abspath(dir) + "/run.sh")
+      print "Running LIO in",dir
+
+      if is_file:
+        execpath = ["./run.sh"]
+        process = subprocess.Popen(execpath, env=lioenv, cwd=os.path.abspath(dir))
+        process.wait()
+        if process.returncode != 0:
+           print "Error in this folder."
+           continue
+        else:
+           execpath = ["./check_test.py"]
+           check = subprocess.Popen(execpath, env=lioenv, cwd=os.path.abspath(dir))
+           check.wait()
+      else:
+	print("Nothing to do.")
+
+
+if __name__ == "__main__":
+   parser = argparse.ArgumentParser()
+   parser.add_argument("--filter_rx", help="RegExp used to filter which tests are run.", default=".*")
+   args = parser.parse_args()
+   filterrx = args.filter_rx
+
+   # This obtain tests folder
+   subdirs = list(os.walk('LIO_test/'))[0][1]
+   dirs_with_tests = sorted([d for d in subdirs if re.search(filterrx,d)])
+   test_folders = [0,1,3,4,6]
+   for i in test_folders:
+      dirs_with_tests[i] = "LIO_test/" + dirs_with_tests[i]
+
+   # Run lio
+   filed = run_lio(dirs_with_tests)
+

test/tests_engine/energy.py

@@ -53,7 +53,7 @@ def error(ene,ene_ok):
       value = abs(ene[num] - ene_ok[num])
       thre = 1e-2
       if tipo[num] == "Total energy":
-         thre = 1e-4
+         thre = 1.5e-4
       if value > thre:
          scr = -1
          print "Error in",tipo[num]