andrew-s-rosen / mof_screen Goto Github PK

Currently, there is no option to specify constraints during relaxation jobs. This feature should be added.

One job has the following error. I have not been able to reproduce it, however. The traceback is as follows.

    mof = s.run_screen(cif_file,'volume',acc_levels=['scf_test','isif2_lowacc','isif3_lowacc'],niggli=True)
  File "/home/asr731/software/mof_screen/pymofscreen/screen.py", line 167, in run_screen
    mof = wf.isif3_lowacc()
  File "/home/asr731/software/mof_screen/pymofscreen/screen_phases.py", line 304, in isif3_lowacc
    write_errors(self,mof)
  File "/home/asr731/software/mof_screen/pymofscreen/writers.py", line 70, in write_errors
    elif not mof.calc.scf_converged:
AttributeError: 'SinglePointCalculator' object has no attribute 'scf_converged'

When doing the final SPE calculation starting from the previous high-accuracy relaxation, it can sometimes be hard to converge the SCF. Fixing NUPDOWN to the value obtained from the high-accuracy relaxation will resolve this issue in most cases and should be implemented if the first attempt fails. Will need to sum the magmoms and round to nearest integer but should not proceed if rounded value differs by some threshold (e.g. greater than 0.05 mu_B).

To make this workflow backwards-compatible with prior calculations I've performed, there are some hard-coded variables that should be changed before starting a new project and/or before public distribution. Currently, this includes:

screen.run_screen:
Search for "for legacy reasons". Simply delete these lines.

Add a ReadTheDocs page for this code. The README is long and unwieldy.

I attempted to install mof_screen and got the following error after the command "pip install -r requirements.txt"

Start of error message_______
Obtaining rASE from git+https://github.com/arosen93/rASE#egg=rASE (from -r requirements.txt (line 1))
Cloning https://github.com/arosen93/rASE to ./src/rase
Running command git clone -q https://github.com/arosen93/rASE /lcrc/project/ACO2RDS/PyMOFScreen/mof_screen/src/rase
Resolved https://github.com/arosen93/rASE to commit 23b007a14e42b1090618e3d73bbd57feed132ed1
WARNING: Generating metadata for package rASE produced metadata for project name ase. Fix your #egg=rASE fragments.
WARNING: Discarding git+https://github.com/arosen93/rASE#egg=rASE. Requested ase from git+https://github.com/arosen93/rASE#egg=rASE (from -r requirements.txt (line 1)) has inconsistent name: filename has 'rase', but metadata has 'ase'
ERROR: Could not find a version that satisfies the requirement rase (unavailable) (from versions: 0.1.0)
ERROR: No matching distribution found for rase (unavailable)
____________End of error message

Is there a workaround to this error?

Thanks!

John Low, Argonne National Laboratory

Allow spin_levels to take a matrix of floats representing the magmom to use for each atom and each trial spin. Each row represents an atom and each column is a trial spin. Also have an optional force_spin keyword that fixes NUPDOWN if True based on the sum of initial magmoms.

Currently, NCORE is set to 24. Instead, make it equal to the number of processors per node ppn.