Constraints in full_analysis.py

Hi, I am using the full_analysis.py script and got an intriguing warning in the "final" step. It seems there is a problem with the setting of the constraints for the minimise() function during monte carlo simulations... == relax> minimise(*args=('newton',), run='final', func_to

Re: Constraints in full_analysis.py

Hi Seb, That's an interesting one. That message is a debugging statement that should only be triggered if someone goes into the relax source code and tries to reprogram the constraints algorithm or tries to implement a completely new algorithm. It shouldn't appear in the 1.2 stable releases and

Re: Constraints in full_analysis.py

Hi Ed, I posted a bug report. As you will see, I found also the problem in normal optimization at the end of each round for the 4 diffusion models (sphere, prolate, oblate and ellipsoid)... Also, I used the normal minimise library. After reading your mail, I tried to use the minfx library as

Re: Constraints in full_analysis.py

Hi again, I just ran a test with the minfx library instead of the "minimise" directory, even though the test-suite fails for the two last model-free tests. As expected, the script failed when it reached the minimise() function... === relax> minimise(*args=('newton',)