Wrong parsing of the results which sticks numbers together.

[gjoalland13]

An error is raised when opening with the attached output file of a Flare calculation using the following code:

from flare.io.otf_parser import OtfAnalysis

output_file="path/to/file.out"
otf_analysis = OtfAnalysis(output_file, True)

The following issue is raised:

---------------------------------------------------------------------------
ValueError                                Traceback (most recent call last)
Cell In[61], line 18
     14 list_trun.append(trun)
     17 output_file = f"./n{nmax}l{lmax}cut{cut}/aiida_n{nmax}l{lmax}c{cut}.out"
---> 18 otf_analysis = OtfAnalysis(output_file, True)
     19 # list_outputs.append(otf_analysis)
     20 try:

File ~/work/.venv-flare/lib/python3.9/site-packages/flare/io/otf_parser.py:61, in OtfAnalysis.__init__(self, filename, calculate_energy)
     58 self.mae_list = []
     59 self.mav_list = []
---> 61 self.parse_pos_otf(blocks[1:])
     63 if self.calculate_energy:
     64     self.energies = self.thermostat["potential energy"]

File ~/work/.venv-flare/lib/python3.9/site-packages/flare/io/otf_parser.py:206, in OtfAnalysis.parse_pos_otf(self, blocks)
    203 self.times.append(sim_time)
    205 # TODO: generalize this to account for arbitrary starting list
--> 206 append_atom_lists(
    207     [],
    208     self.position_list,
    209     self.force_list,
    210     self.uncertainty_list,
    211     self.velocity_list,
...
--> 493 force = np.array([float(n) for n in frame_line[4:7]])
    494 uncertainty = np.array([float(n) for n in frame_line[7:10]])
    495 velocity = np.array([float(n) for n in frame_line[10:13]])

ValueError: could not convert string to float: '860.0756-1513.0615'

This issue is simply due to the wrong parsing of result of the calculation in line 1045 which sticks 860.0756 to -1513.0615 and confuses the analyzer:

I       -1.0149    6.2613    9.9483     -785.6177  860.0756-1513.0615        0.905    0.0000    0.0000        0.0000    0.0000    0.0000

This error is also repeated multiple times across the file for different components of force vectors.

output.txt