An error occurred when using dpgen to call dpata to transform the output file of the CP2K single-point energy calculation task.

[LJH-ST]

This is the error message:
INFO:dpgen:start running
INFO:dpgen:=============================iter.000000==============================
INFO:dpgen:-------------------------iter.000000 task 00--------------------------
INFO:dpgen:-------------------------iter.000000 task 01--------------------------
INFO:dpgen:-------------------------iter.000000 task 02--------------------------
INFO:dpgen:-------------------------iter.000000 task 03--------------------------
INFO:dpgen:-------------------------iter.000000 task 04--------------------------
INFO:dpgen:-------------------------iter.000000 task 05--------------------------
INFO:dpgen:-------------------------iter.000000 task 06--------------------------
INFO:dpgen:system 000 candidate : 9 in 1001 0.90 %
INFO:dpgen:system 000 failed : 963 in 1001 96.20 %
INFO:dpgen:system 000 accurate : 29 in 1001 2.90 %
INFO:dpgen:system 000 accurate_ratio: 0.0290 thresholds: 1.0000 and 1.0000 eff. task min and max -1 200 number of fp tasks: 9
INFO:dpgen:-------------------------iter.000000 task 07--------------------------
INFO:dpgen:-------------------------iter.000000 task 08--------------------------
Traceback (most recent call last):
File "/share/home/u85153/apps/anaconda3/envs/deepmd2211/bin/dpgen", line 8, in
sys.exit(main())
^^^^^^
File "/share/home/u85153/apps/anaconda3/envs/deepmd2211/lib/python3.12/site-packages/dpgen/main.py", line 255, in main
args.func(args)
File "/share/home/u85153/apps/anaconda3/envs/deepmd2211/lib/python3.12/site-packages/dpgen/generator/run.py", line 5474, in gen_run
run_iter(args.PARAM, args.MACHINE)
File "/share/home/u85153/apps/anaconda3/envs/deepmd2211/lib/python3.12/site-packages/dpgen/generator/run.py", line 4829, in run_iter
post_fp(ii, jdata)
File "/share/home/u85153/apps/anaconda3/envs/deepmd2211/lib/python3.12/site-packages/dpgen/generator/run.py", line 4693, in post_fp
post_fp_cp2k(iter_index, jdata)
File "/share/home/u85153/apps/anaconda3/envs/deepmd2211/lib/python3.12/site-packages/dpgen/generator/run.py", line 4524, in post_fp_cp2k
_sys = dpdata.LabeledSystem(
^^^^^^^^^^^^^^^^^^^^^
File "/share/home/u85153/apps/anaconda3/envs/deepmd2211/lib/python3.12/site-packages/dpdata/system.py", line 197, in init
self.from_fmt(
File "/share/home/u85153/apps/anaconda3/envs/deepmd2211/lib/python3.12/site-packages/dpdata/system.py", line 234, in from_fmt
return self.from_fmt_obj(load_format(fmt), file_name, **kwargs)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "/share/home/u85153/apps/anaconda3/envs/deepmd2211/lib/python3.12/site-packages/dpdata/system.py", line 1224, in from_fmt_obj
data = fmtobj.from_labeled_system(file_name, **kwargs)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "/share/home/u85153/apps/anaconda3/envs/deepmd2211/lib/python3.12/site-packages/cp2kdata/dpdata_plugin.py", line 64, in from_labeled_system
data['energies'] = cp2k_e_f.energies_list * AU_TO_EV
~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~
TypeError: unsupported operand type(s) for *: 'NoneType' and 'float'
I have uploaded the output file of CP2K Single Point Energy Calculation task. Please help me to improve this problem, thank you very much.
output.txt

[njzjz]

FYI @robinzyb

[robinzyb]

Looks like dpdata didn't find energies from the output. Could you share the 02.fp folder as a zip file in github or google drive so that I can figure out what really happens.

[robinzyb]

Thank you for the feedback. CP2KData works for cp2k v2024 because I am using it to collect my data. I am not sure if you were intended to refer to CP2K v2025 instead of v2024?

[LJH-ST]

Sorry, I re-read it and it was changed since the CP2K2025 . Here are specific examples in CP2K2025 :

ENERGY| Total FORCE_EVAL ( QS ) energy [hartree] -3446.658078096922054
##############################################################
FORCES| Atomic forces [hartree/bohr]
FORCES| Atom x y z |f|
FORCES| 1 1.21621592E-02 3.58136730E-03 8.46436995E-03 1.52443389E-02
FORCES| 2 6.47537049E-03 -6.50085902E-03 1.78771252E-02 2.00943574E-02
FORCES| 3 8.62426314E-03 -3.41265839E-03 -2.40404109E-03 9.58141772E-03
FORCES| 4 3.48291659E-03 -8.72861388E-03 -5.47286484E-03 1.08752774E-02

[robinzyb]

I see, I haven't used cp2k v2025 for the moment. Could you please upload a output of single-point-energy calculation by cp2k v2025 so that I can add a test case in cp2kdata.
you may find my previous tests for other versions in this folder. https://github.com/robinzyb/cp2kdata/tree/main/tests/test_dpdata

[LJH-ST]

This is the output and input of single-point-energy calculation by cp2k v2025
CP2K2025.zip

[robinzyb]

nice! will let you know if I update.