FileNotFoundError: [Errno 2] No such file or directory: './fastoptimization.dat'

[yanyuan55]

Hi, After installing the p2ptrans, I tried to follow the Tutorials with a simple example. But the following error occurred. How to fix this?

(base) [yuayan1@spartan-login2 test_for_p2p]$ p2ptrans -I POSCAR_FCC -F POSCAR_BCCp2ptrans -I POSCAR_FCC -F POSCAR_BCC

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|\ \ / |\ \ \ \ |\ \//|/ /\ \ |\ \ \ \ __|// / /\ \ _\ \ \ \| / //\ \ \| \ _\ |____\ _\ |__| |___||__|

__TRANSFORMATIONS__

=>Reading crystal analysis parameters<=

Making the cells primitive. FCC structure (POSCAR_FCC) did not change. It has 1 atoms. BCC structure (POSCAR_BCC) did not change. It has 1 atoms.

The optimization will be performed in the reversed direction. Transition is optimized from BCC structure (POSCAR_BCC) to FCC structure (POSCAR_FCC) Initial spacegroup in optimization: Im-3m (229) Final spacegroup in optimization: Fm-3m (225) Number of BCC structure (POSCAR_BCC) cells in sphere: 300 Number of FCC structure (POSCAR_FCC) cells in sphere: 300 Total number of atoms in each sphere: 300

Optimizing... (this may take several hours) Check progress in ./progress.txt Mapping time: 93.5170590877533 Trying to find periodicity directly (find_cell): Traceback (most recent call last): File "/home/yuayan1/.local/lib/python3.8/site-packages/p2ptrans/core.py", line 711, in findMatching result = pickle.load(open(outdir+"/fastoptimization.dat","rb")) FileNotFoundError: [Errno 2] No such file or directory: './fastoptimization.dat'

During handling of the above exception, another exception occurred:

Traceback (most recent call last): File "/home/yuayan1/.local/bin/p2ptrans", line 183, in main() File "/home/yuayan1/.local/bin/p2ptrans", line 130, in main tmat, dispStruc, vecclasses, = findMatching(A, B, ncell, fileA=fileA, fileB=fileB, File "/home/yuayan1/.local/lib/python3.8/site-packages/p2ptrans/core.py", line 714, in findMatching result = optimization(A, Acell, mulA, B, Bcell, mulB, ncell, filename, outdir, max_cell_size) File "/home/yuayan1/.local/lib/python3.8/site-packages/p2ptrans/core.py", line 574, in optimization print("Change in stretched dist: %f %%"(np.sum(la.norm(Bposst - Apos_map, axis=0)) - old_distp)/old_distp*100) TypeError: 'str' object is not callable

[ftherrien]

Hi Yuan,

Thank you for your patience. I think I fixed what was causing the issue. Try reinstalling the new version of p2ptrans (2.0.6) and let me know if it fixes it.

[yanyuan55]

Hi Félix

Thank you. It works now.