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asv: fix benchmark tests: analysis.rms.SimpleRmsBench.time_rmsd

Open orbeckst opened this issue 5 years ago • 0 comments

Expected behavior

All ASV benchmarks for the latest develop run (see benchmarks.benchmarks for the code and the MDAnalysis/benchmarks repo + the benchmarks wiki for more details.)

Actual behavior

Some analysis.rms.SimpleRmsBench.time_rmsd tests fail as shown below (recent output from nightly run on Python 3.6)

[ 96.15%] ··· analysis.rms.SimpleRmsBench.time_rmsd                 12/24 failed
[ 96.15%] ··· =========== ============ ======== =============== =============
              num_atoms    weights     center   superposition               
             ----------- ------------ -------- --------------- -------------
                 100         None      False        False       13.9±0.06μs 
                 100         None      False         True        36.3±0.1μs 
                 100         None       True        False        42.9±0.2μs 
                 100         None       True         True        36.5±0.2μs 
                 100      [1.0, 0.5]   False        False          failed   
                 100      [1.0, 0.5]   False         True          failed   
                 100      [1.0, 0.5]    True        False          failed   
                 100      [1.0, 0.5]    True         True          failed   
                 500         None      False        False       17.5±0.08μs 
                 500         None      False         True        57.2±0.4μs 
                 500         None       True        False        66.2±0.2μs 
                 500         None       True         True        56.9±0.2μs 
                 500      [1.0, 0.5]   False        False          failed   
                 500      [1.0, 0.5]   False         True          failed   
                 500      [1.0, 0.5]    True        False          failed   
                 500      [1.0, 0.5]    True         True          failed   
                 2000        None      False        False        28.4±0.1μs 
                 2000        None      False         True        130±0.2μs  
                 2000        None       True        False        148±0.4μs  
                 2000        None       True         True        130±0.8μs  
                 2000     [1.0, 0.5]   False        False          failed   
                 2000     [1.0, 0.5]   False         True          failed   
                 2000     [1.0, 0.5]    True        False          failed   
                 2000     [1.0, 0.5]    True         True          failed   
             =========== ============ ======== =============== =============

[ 96.15%] ···· For parameters: 100, [1.0, 0.5], False, False
              Traceback (most recent call last):
                File "~/miniconda3/envs/benchmark/lib/python3.6/site-packages/asv/benchmark.py", line 1184, in main_run_server
                  main_run(run_args)
                File "~/miniconda3/envs/benchmark/lib/python3.6/site-packages/asv/benchmark.py", line 1058, in main_run
                  result = benchmark.do_run()
                File "~/miniconda3/envs/benchmark/lib/python3.6/site-packages/asv/benchmark.py", line 537, in do_run
                  return self.run(*self._current_params)
                File "~/miniconda3/envs/benchmark/lib/python3.6/site-packages/asv/benchmark.py", line 631, in run
                  min_run_count=self.min_run_count)
                File "~/miniconda3/envs/benchmark/lib/python3.6/site-packages/asv/benchmark.py", line 663, in benchmark_timing
                  timing = timer.timeit(number)
                File "~/mdanalysis/benchmarks/env/80c5ba7efaa89366b97da3ced85c0c44/lib/python3.6/timeit.py", line 178, in timeit
                  timing = self.inner(it, self.timer)
                File "<timeit-src>", line 6, in inner
                File "~/miniconda3/envs/benchmark/lib/python3.6/site-packages/asv/benchmark.py", line 599, in <lambda>
                  func = lambda: self.func(*param)
                File "~/mdanalysis/benchmarks/benchmarks/analysis/rms.py", line 50, in time_rmsd
                  superposition=superposition)
                File "~/mdanalysis/benchmarks/env/80c5ba7efaa89366b97da3ced85c0c44/lib/python3.6/site-packages/MDAnalysis/analysis/rms.py", line 239, in rmsd
                  raise ValueError('weights must have same length as a and b')
              ValueError: weights must have same length as a and b

              For parameters: 100, [1.0, 0.5], False, True
              Traceback (most recent call last):
                File "~/miniconda3/envs/benchmark/lib/python3.6/site-packages/asv/benchmark.py", line 1184, in main_run_server
                  main_run(run_args)
                File "~/miniconda3/envs/benchmark/lib/python3.6/site-packages/asv/benchmark.py", line 1058, in main_run
                  result = benchmark.do_run()
                File "~/miniconda3/envs/benchmark/lib/python3.6/site-packages/asv/benchmark.py", line 537, in do_run
                  return self.run(*self._current_params)
                File "~/miniconda3/envs/benchmark/lib/python3.6/site-packages/asv/benchmark.py", line 631, in run
                  min_run_count=self.min_run_count)
                File "~/miniconda3/envs/benchmark/lib/python3.6/site-packages/asv/benchmark.py", line 663, in benchmark_timing
                  timing = timer.timeit(number)
                File "~/mdanalysis/benchmarks/env/80c5ba7efaa89366b97da3ced85c0c44/lib/python3.6/timeit.py", line 178, in timeit
                  timing = self.inner(it, self.timer)
                File "<timeit-src>", line 6, in inner
                File "~/miniconda3/envs/benchmark/lib/python3.6/site-packages/asv/benchmark.py", line 599, in <lambda>
                  func = lambda: self.func(*param)
                File "~/mdanalysis/benchmarks/benchmarks/analysis/rms.py", line 50, in time_rmsd
                  superposition=superposition)
                File "~/mdanalysis/benchmarks/env/80c5ba7efaa89366b97da3ced85c0c44/lib/python3.6/site-packages/MDAnalysis/analysis/rms.py", line 234, in rmsd
                  a = a - np.average(a, axis=0, weights=weights)
                File "<__array_function__ internals>", line 6, in average
                File "~/mdanalysis/benchmarks/env/80c5ba7efaa89366b97da3ced85c0c44/lib/python3.6/site-packages/numpy/lib/function_base.py", line 414, in average
                  "Length of weights not compatible with specified axis.")
              ValueError: Length of weights not compatible with specified axis.

              For parameters: 100, [1.0, 0.5], True, False
              Traceback (most recent call last):
                File "~/miniconda3/envs/benchmark/lib/python3.6/site-packages/asv/benchmark.py", line 1184, in main_run_server
                  main_run(run_args)
                File "~/miniconda3/envs/benchmark/lib/python3.6/site-packages/asv/benchmark.py", line 1058, in main_run
                  result = benchmark.do_run()
                File "~/miniconda3/envs/benchmark/lib/python3.6/site-packages/asv/benchmark.py", line 537, in do_run
                  return self.run(*self._current_params)
                File "~/miniconda3/envs/benchmark/lib/python3.6/site-packages/asv/benchmark.py", line 631, in run
                  min_run_count=self.min_run_count)
                File "~/miniconda3/envs/benchmark/lib/python3.6/site-packages/asv/benchmark.py", line 663, in benchmark_timing
                  timing = timer.timeit(number)
                File "~/mdanalysis/benchmarks/env/80c5ba7efaa89366b97da3ced85c0c44/lib/python3.6/timeit.py", line 178, in timeit
                  timing = self.inner(it, self.timer)
                File "<timeit-src>", line 6, in inner
                File "~/miniconda3/envs/benchmark/lib/python3.6/site-packages/asv/benchmark.py", line 599, in <lambda>
                  func = lambda: self.func(*param)
                File "~/mdanalysis/benchmarks/benchmarks/analysis/rms.py", line 50, in time_rmsd
                  superposition=superposition)
                File "~/mdanalysis/benchmarks/env/80c5ba7efaa89366b97da3ced85c0c44/lib/python3.6/site-packages/MDAnalysis/analysis/rms.py", line 234, in rmsd
                  a = a - np.average(a, axis=0, weights=weights)
                File "<__array_function__ internals>", line 6, in average
                File "~/mdanalysis/benchmarks/env/80c5ba7efaa89366b97da3ced85c0c44/lib/python3.6/site-packages/numpy/lib/function_base.py", line 414, in average
                  "Length of weights not compatible with specified axis.")
              ValueError: Length of weights not compatible with specified axis.

              For parameters: 100, [1.0, 0.5], True, True
              Traceback (most recent call last):
                File "~/miniconda3/envs/benchmark/lib/python3.6/site-packages/asv/benchmark.py", line 1184, in main_run_server
                  main_run(run_args)
                File "~/miniconda3/envs/benchmark/lib/python3.6/site-packages/asv/benchmark.py", line 1058, in main_run
                  result = benchmark.do_run()
                File "~/miniconda3/envs/benchmark/lib/python3.6/site-packages/asv/benchmark.py", line 537, in do_run
                  return self.run(*self._current_params)
                File "~/miniconda3/envs/benchmark/lib/python3.6/site-packages/asv/benchmark.py", line 631, in run
                  min_run_count=self.min_run_count)
                File "~/miniconda3/envs/benchmark/lib/python3.6/site-packages/asv/benchmark.py", line 663, in benchmark_timing
                  timing = timer.timeit(number)
                File "~/mdanalysis/benchmarks/env/80c5ba7efaa89366b97da3ced85c0c44/lib/python3.6/timeit.py", line 178, in timeit
                  timing = self.inner(it, self.timer)
                File "<timeit-src>", line 6, in inner
                File "~/miniconda3/envs/benchmark/lib/python3.6/site-packages/asv/benchmark.py", line 599, in <lambda>
                  func = lambda: self.func(*param)
                File "~/mdanalysis/benchmarks/benchmarks/analysis/rms.py", line 50, in time_rmsd
                  superposition=superposition)
                File "~/mdanalysis/benchmarks/env/80c5ba7efaa89366b97da3ced85c0c44/lib/python3.6/site-packages/MDAnalysis/analysis/rms.py", line 234, in rmsd
                  a = a - np.average(a, axis=0, weights=weights)
                File "<__array_function__ internals>", line 6, in average
                File "~/mdanalysis/benchmarks/env/80c5ba7efaa89366b97da3ced85c0c44/lib/python3.6/site-packages/numpy/lib/function_base.py", line 414, in average
                  "Length of weights not compatible with specified axis.")
              ValueError: Length of weights not compatible with specified axis.

              For parameters: 500, [1.0, 0.5], False, False
              Traceback (most recent call last):
                File "~/miniconda3/envs/benchmark/lib/python3.6/site-packages/asv/benchmark.py", line 1184, in main_run_server
                  main_run(run_args)
                File "~/miniconda3/envs/benchmark/lib/python3.6/site-packages/asv/benchmark.py", line 1058, in main_run
                  result = benchmark.do_run()
                File "~/miniconda3/envs/benchmark/lib/python3.6/site-packages/asv/benchmark.py", line 537, in do_run
                  return self.run(*self._current_params)
                File "~/miniconda3/envs/benchmark/lib/python3.6/site-packages/asv/benchmark.py", line 631, in run
                  min_run_count=self.min_run_count)
                File "~/miniconda3/envs/benchmark/lib/python3.6/site-packages/asv/benchmark.py", line 663, in benchmark_timing
                  timing = timer.timeit(number)
                File "~/mdanalysis/benchmarks/env/80c5ba7efaa89366b97da3ced85c0c44/lib/python3.6/timeit.py", line 178, in timeit
                  timing = self.inner(it, self.timer)
                File "<timeit-src>", line 6, in inner
                File "~/miniconda3/envs/benchmark/lib/python3.6/site-packages/asv/benchmark.py", line 599, in <lambda>
                  func = lambda: self.func(*param)
                File "~/mdanalysis/benchmarks/benchmarks/analysis/rms.py", line 50, in time_rmsd
                  superposition=superposition)
                File "~/mdanalysis/benchmarks/env/80c5ba7efaa89366b97da3ced85c0c44/lib/python3.6/site-packages/MDAnalysis/analysis/rms.py", line 239, in rmsd
                  raise ValueError('weights must have same length as a and b')
              ValueError: weights must have same length as a and b

              For parameters: 500, [1.0, 0.5], False, True
              Traceback (most recent call last):
                File "~/miniconda3/envs/benchmark/lib/python3.6/site-packages/asv/benchmark.py", line 1184, in main_run_server
                  main_run(run_args)
                File "~/miniconda3/envs/benchmark/lib/python3.6/site-packages/asv/benchmark.py", line 1058, in main_run
                  result = benchmark.do_run()
                File "~/miniconda3/envs/benchmark/lib/python3.6/site-packages/asv/benchmark.py", line 537, in do_run
                  return self.run(*self._current_params)
                File "~/miniconda3/envs/benchmark/lib/python3.6/site-packages/asv/benchmark.py", line 631, in run
                  min_run_count=self.min_run_count)
                File "~/miniconda3/envs/benchmark/lib/python3.6/site-packages/asv/benchmark.py", line 663, in benchmark_timing
                  timing = timer.timeit(number)
                File "~/mdanalysis/benchmarks/env/80c5ba7efaa89366b97da3ced85c0c44/lib/python3.6/timeit.py", line 178, in timeit
                  timing = self.inner(it, self.timer)
                File "<timeit-src>", line 6, in inner
                File "~/miniconda3/envs/benchmark/lib/python3.6/site-packages/asv/benchmark.py", line 599, in <lambda>
                  func = lambda: self.func(*param)
                File "~/mdanalysis/benchmarks/benchmarks/analysis/rms.py", line 50, in time_rmsd
                  superposition=superposition)
                File "~/mdanalysis/benchmarks/env/80c5ba7efaa89366b97da3ced85c0c44/lib/python3.6/site-packages/MDAnalysis/analysis/rms.py", line 234, in rmsd
                  a = a - np.average(a, axis=0, weights=weights)
                File "<__array_function__ internals>", line 6, in average
                File "~/mdanalysis/benchmarks/env/80c5ba7efaa89366b97da3ced85c0c44/lib/python3.6/site-packages/numpy/lib/function_base.py", line 414, in average
                  "Length of weights not compatible with specified axis.")
              ValueError: Length of weights not compatible with specified axis.

              For parameters: 500, [1.0, 0.5], True, False
              Traceback (most recent call last):
                File "~/miniconda3/envs/benchmark/lib/python3.6/site-packages/asv/benchmark.py", line 1184, in main_run_server
                  main_run(run_args)
                File "~/miniconda3/envs/benchmark/lib/python3.6/site-packages/asv/benchmark.py", line 1058, in main_run
                  result = benchmark.do_run()
                File "~/miniconda3/envs/benchmark/lib/python3.6/site-packages/asv/benchmark.py", line 537, in do_run
                  return self.run(*self._current_params)
                File "~/miniconda3/envs/benchmark/lib/python3.6/site-packages/asv/benchmark.py", line 631, in run
                  min_run_count=self.min_run_count)
                File "~/miniconda3/envs/benchmark/lib/python3.6/site-packages/asv/benchmark.py", line 663, in benchmark_timing
                  timing = timer.timeit(number)
                File "~/mdanalysis/benchmarks/env/80c5ba7efaa89366b97da3ced85c0c44/lib/python3.6/timeit.py", line 178, in timeit
                  timing = self.inner(it, self.timer)
                File "<timeit-src>", line 6, in inner
                File "~/miniconda3/envs/benchmark/lib/python3.6/site-packages/asv/benchmark.py", line 599, in <lambda>
                  func = lambda: self.func(*param)
                File "~/mdanalysis/benchmarks/benchmarks/analysis/rms.py", line 50, in time_rmsd
                  superposition=superposition)
                File "~/mdanalysis/benchmarks/env/80c5ba7efaa89366b97da3ced85c0c44/lib/python3.6/site-packages/MDAnalysis/analysis/rms.py", line 234, in rmsd
                  a = a - np.average(a, axis=0, weights=weights)
                File "<__array_function__ internals>", line 6, in average
                File "~/mdanalysis/benchmarks/env/80c5ba7efaa89366b97da3ced85c0c44/lib/python3.6/site-packages/numpy/lib/function_base.py", line 414, in average
                  "Length of weights not compatible with specified axis.")
              ValueError: Length of weights not compatible with specified axis.

              For parameters: 500, [1.0, 0.5], True, True
              Traceback (most recent call last):
                File "~/miniconda3/envs/benchmark/lib/python3.6/site-packages/asv/benchmark.py", line 1184, in main_run_server
                  main_run(run_args)
                File "~/miniconda3/envs/benchmark/lib/python3.6/site-packages/asv/benchmark.py", line 1058, in main_run
                  result = benchmark.do_run()
                File "~/miniconda3/envs/benchmark/lib/python3.6/site-packages/asv/benchmark.py", line 537, in do_run
                  return self.run(*self._current_params)
                File "~/miniconda3/envs/benchmark/lib/python3.6/site-packages/asv/benchmark.py", line 631, in run
                  min_run_count=self.min_run_count)
                File "~/miniconda3/envs/benchmark/lib/python3.6/site-packages/asv/benchmark.py", line 663, in benchmark_timing
                  timing = timer.timeit(number)
                File "~/mdanalysis/benchmarks/env/80c5ba7efaa89366b97da3ced85c0c44/lib/python3.6/timeit.py", line 178, in timeit
                  timing = self.inner(it, self.timer)
                File "<timeit-src>", line 6, in inner
                File "~/miniconda3/envs/benchmark/lib/python3.6/site-packages/asv/benchmark.py", line 599, in <lambda>
                  func = lambda: self.func(*param)
                File "~/mdanalysis/benchmarks/benchmarks/analysis/rms.py", line 50, in time_rmsd
                  superposition=superposition)
                File "~/mdanalysis/benchmarks/env/80c5ba7efaa89366b97da3ced85c0c44/lib/python3.6/site-packages/MDAnalysis/analysis/rms.py", line 234, in rmsd
                  a = a - np.average(a, axis=0, weights=weights)
                File "<__array_function__ internals>", line 6, in average
                File "~/mdanalysis/benchmarks/env/80c5ba7efaa89366b97da3ced85c0c44/lib/python3.6/site-packages/numpy/lib/function_base.py", line 414, in average
                  "Length of weights not compatible with specified axis.")
              ValueError: Length of weights not compatible with specified axis.

              For parameters: 2000, [1.0, 0.5], False, False
              Traceback (most recent call last):
                File "~/miniconda3/envs/benchmark/lib/python3.6/site-packages/asv/benchmark.py", line 1184, in main_run_server
                  main_run(run_args)
                File "~/miniconda3/envs/benchmark/lib/python3.6/site-packages/asv/benchmark.py", line 1058, in main_run
                  result = benchmark.do_run()
                File "~/miniconda3/envs/benchmark/lib/python3.6/site-packages/asv/benchmark.py", line 537, in do_run
                  return self.run(*self._current_params)
                File "~/miniconda3/envs/benchmark/lib/python3.6/site-packages/asv/benchmark.py", line 631, in run
                  min_run_count=self.min_run_count)
                File "~/miniconda3/envs/benchmark/lib/python3.6/site-packages/asv/benchmark.py", line 663, in benchmark_timing
                  timing = timer.timeit(number)
                File "~/mdanalysis/benchmarks/env/80c5ba7efaa89366b97da3ced85c0c44/lib/python3.6/timeit.py", line 178, in timeit
                  timing = self.inner(it, self.timer)
                File "<timeit-src>", line 6, in inner
                File "~/miniconda3/envs/benchmark/lib/python3.6/site-packages/asv/benchmark.py", line 599, in <lambda>
                  func = lambda: self.func(*param)
                File "~/mdanalysis/benchmarks/benchmarks/analysis/rms.py", line 50, in time_rmsd
                  superposition=superposition)
                File "~/mdanalysis/benchmarks/env/80c5ba7efaa89366b97da3ced85c0c44/lib/python3.6/site-packages/MDAnalysis/analysis/rms.py", line 239, in rmsd
                  raise ValueError('weights must have same length as a and b')
              ValueError: weights must have same length as a and b

              For parameters: 2000, [1.0, 0.5], False, True
              Traceback (most recent call last):
                File "~/miniconda3/envs/benchmark/lib/python3.6/site-packages/asv/benchmark.py", line 1184, in main_run_server
                  main_run(run_args)
                File "~/miniconda3/envs/benchmark/lib/python3.6/site-packages/asv/benchmark.py", line 1058, in main_run
                  result = benchmark.do_run()
                File "~/miniconda3/envs/benchmark/lib/python3.6/site-packages/asv/benchmark.py", line 537, in do_run
                  return self.run(*self._current_params)
                File "~/miniconda3/envs/benchmark/lib/python3.6/site-packages/asv/benchmark.py", line 631, in run
                  min_run_count=self.min_run_count)
                File "~/miniconda3/envs/benchmark/lib/python3.6/site-packages/asv/benchmark.py", line 663, in benchmark_timing
                  timing = timer.timeit(number)
                File "~/mdanalysis/benchmarks/env/80c5ba7efaa89366b97da3ced85c0c44/lib/python3.6/timeit.py", line 178, in timeit
                  timing = self.inner(it, self.timer)
                File "<timeit-src>", line 6, in inner
                File "~/miniconda3/envs/benchmark/lib/python3.6/site-packages/asv/benchmark.py", line 599, in <lambda>
                  func = lambda: self.func(*param)
                File "~/mdanalysis/benchmarks/benchmarks/analysis/rms.py", line 50, in time_rmsd
                  superposition=superposition)
                File "~/mdanalysis/benchmarks/env/80c5ba7efaa89366b97da3ced85c0c44/lib/python3.6/site-packages/MDAnalysis/analysis/rms.py", line 234, in rmsd
                  a = a - np.average(a, axis=0, weights=weights)
                File "<__array_function__ internals>", line 6, in average
                File "~/mdanalysis/benchmarks/env/80c5ba7efaa89366b97da3ced85c0c44/lib/python3.6/site-packages/numpy/lib/function_base.py", line 414, in average
                  "Length of weights not compatible with specified axis.")
              ValueError: Length of weights not compatible with specified axis.

              For parameters: 2000, [1.0, 0.5], True, False
              Traceback (most recent call last):
                File "~/miniconda3/envs/benchmark/lib/python3.6/site-packages/asv/benchmark.py", line 1184, in main_run_server
                  main_run(run_args)
                File "~/miniconda3/envs/benchmark/lib/python3.6/site-packages/asv/benchmark.py", line 1058, in main_run
                  result = benchmark.do_run()
                File "~/miniconda3/envs/benchmark/lib/python3.6/site-packages/asv/benchmark.py", line 537, in do_run
                  return self.run(*self._current_params)
                File "~/miniconda3/envs/benchmark/lib/python3.6/site-packages/asv/benchmark.py", line 631, in run
                  min_run_count=self.min_run_count)
                File "~/miniconda3/envs/benchmark/lib/python3.6/site-packages/asv/benchmark.py", line 663, in benchmark_timing
                  timing = timer.timeit(number)
                File "~/mdanalysis/benchmarks/env/80c5ba7efaa89366b97da3ced85c0c44/lib/python3.6/timeit.py", line 178, in timeit
                  timing = self.inner(it, self.timer)
                File "<timeit-src>", line 6, in inner
                File "~/miniconda3/envs/benchmark/lib/python3.6/site-packages/asv/benchmark.py", line 599, in <lambda>
                  func = lambda: self.func(*param)
                File "~/mdanalysis/benchmarks/benchmarks/analysis/rms.py", line 50, in time_rmsd
                  superposition=superposition)
                File "~/mdanalysis/benchmarks/env/80c5ba7efaa89366b97da3ced85c0c44/lib/python3.6/site-packages/MDAnalysis/analysis/rms.py", line 234, in rmsd
                  a = a - np.average(a, axis=0, weights=weights)
                File "<__array_function__ internals>", line 6, in average
                File "~/mdanalysis/benchmarks/env/80c5ba7efaa89366b97da3ced85c0c44/lib/python3.6/site-packages/numpy/lib/function_base.py", line 414, in average
                  "Length of weights not compatible with specified axis.")
              ValueError: Length of weights not compatible with specified axis.

              For parameters: 2000, [1.0, 0.5], True, True
              Traceback (most recent call last):
                File "~/miniconda3/envs/benchmark/lib/python3.6/site-packages/asv/benchmark.py", line 1184, in main_run_server
                  main_run(run_args)
                File "~/miniconda3/envs/benchmark/lib/python3.6/site-packages/asv/benchmark.py", line 1058, in main_run
                  result = benchmark.do_run()
                File "~/miniconda3/envs/benchmark/lib/python3.6/site-packages/asv/benchmark.py", line 537, in do_run
                  return self.run(*self._current_params)
                File "~/miniconda3/envs/benchmark/lib/python3.6/site-packages/asv/benchmark.py", line 631, in run
                  min_run_count=self.min_run_count)
                File "~/miniconda3/envs/benchmark/lib/python3.6/site-packages/asv/benchmark.py", line 663, in benchmark_timing
                  timing = timer.timeit(number)
                File "~/mdanalysis/benchmarks/env/80c5ba7efaa89366b97da3ced85c0c44/lib/python3.6/timeit.py", line 178, in timeit
                  timing = self.inner(it, self.timer)
                File "<timeit-src>", line 6, in inner
                File "~/miniconda3/envs/benchmark/lib/python3.6/site-packages/asv/benchmark.py", line 599, in <lambda>
                  func = lambda: self.func(*param)
                File "~/mdanalysis/benchmarks/benchmarks/analysis/rms.py", line 50, in time_rmsd
                  superposition=superposition)
                File "~/mdanalysis/benchmarks/env/80c5ba7efaa89366b97da3ced85c0c44/lib/python3.6/site-packages/MDAnalysis/analysis/rms.py", line 234, in rmsd
                  a = a - np.average(a, axis=0, weights=weights)
                File "<__array_function__ internals>", line 6, in average
                File "~/mdanalysis/benchmarks/env/80c5ba7efaa89366b97da3ced85c0c44/lib/python3.6/site-packages/numpy/lib/function_base.py", line 414, in average
                  "Length of weights not compatible with specified axis.")
              ValueError: Length of weights not compatible with specified axis.

orbeckst avatar Jun 25 '20 17:06 orbeckst