andrew-s-rosen / mof_screen Goto Github PK
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License: MIT License
High-throughput DFT of MOFs using ASE/VASP
License: MIT License
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).
Currently, there is no option to specify constraints during relaxation jobs. This feature should be added.
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
Add a ReadTheDocs page for this code. The README is long and unwieldy.
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.
Currently, NCORE
is set to 24. Instead, make it equal to the number of processors per node ppn
.
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.
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'
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