[BUG] Un-necessary assertion ntypes < len(pps) when making siesta input files
bug
### Bug summary
Hi!
I'm running DPGEN for systems containing element 'C' and 'H' with SIESTA as the DFT engine.
In this task, 'sys_configs' includes pure 'C' systems and systems with both 'C' and 'H'. The 'fp_pp_files = ["C.psf", "H.psf"]'. However, an unexpected error occurs:
```
INFO:dpgen:-------------------------iter.000015 task 06--------------------------
INFO:dpgen:system 015 candidate : 1 in 11 9.09 %
INFO:dpgen:system 015 failed : 10 in 11 90.91 %
INFO:dpgen:system 015 accurate : 0 in 11 0.00 %
INFO:dpgen:system 015 accurate_ratio: 0.0000 thresholds: 1.0000 and 1.0000 eff. task min and max -1 20 number of fp tasks: 1
Traceback (most recent call last):
File "/home/ubuntu/miniconda3/envs/dpgen/bin/dpgen", line 7, in <module>
sys.exit(main())
File "/home/ubuntu/miniconda3/envs/dpgen/lib/python3.10/site-packages/dpgen/main.py", line 255, in main
args.func(args)
File "/home/ubuntu/miniconda3/envs/dpgen/lib/python3.10/site-packages/dpgen/generator/run.py", line 5721, in gen_run
run_iter(args.PARAM, args.MACHINE)
File "/home/ubuntu/miniconda3/envs/dpgen/lib/python3.10/site-packages/dpgen/generator/run.py", line 5070, in run_iter
make_fp(ii, jdata, mdata)
File "/home/ubuntu/miniconda3/envs/dpgen/lib/python3.10/site-packages/dpgen/generator/run.py", line 4011, in make_fp
make_fp_calculation(iter_index, jdata, mdata)
File "/home/ubuntu/miniconda3/envs/dpgen/lib/python3.10/site-packages/dpgen/generator/run.py", line 4034, in make_fp_calculation
make_fp_siesta(iter_index, jdata)
File "/home/ubuntu/miniconda3/envs/dpgen/lib/python3.10/site-packages/dpgen/generator/run.py", line 3723, in make_fp_siesta
ret = make_siesta_input(sys_data, fp_pp_files, fp_params)
File "/home/ubuntu/miniconda3/envs/dpgen/lib/python3.10/site-packages/dpgen/generator/lib/siesta.py", line 137, in make_siesta_input
ret += _make_siesta_02_species(sys_data, fp_pp_files)
File "/home/ubuntu/miniconda3/envs/dpgen/lib/python3.10/site-packages/dpgen/generator/lib/siesta.py", line 50, in _make_siesta_02_species
assert ntypes == len(pps)
AssertionError
```
The root reason seems to be a unnecessary assert check in dpgen/generator/lib/siesta.py:_make_siesta_02_species. The 'ntypes' is just necessary to be a subset of 'pps'.
### DP-GEN Version
Version: 0.13.2.dev62+g037d6b819
### Platform, Python Version, Remote Platform, etc
_No response_
### Input Files, Running Commands, Error Log, etc.
'param.json'
```
{
"type_map": ["C","H"],
"mass_map": [12,1],
"init_data_prefix": "../init/deepmd_data",
"init_data_sys": [
"C110H0", "C112H0", "C123H3", "C126H0", "C128H0",
"C55H3", "C62H0", "C64H0", "C71H3", "C82H0",
"C84H0", "C87H3", "C111H3", "C122H0", "C124H0",
"C127H3", "C54H0", "C56H0", "C63H3", "C70H0",
"C72H0", "C83H3", "C86H0", "C88H0"
],
"sys_configs_prefix": "/home/ubuntu/run/CNT_single_1560/init",
"sys_configs": [
["POSCARS_OUT/1000k/6_6/5775/POSCAR"],
["POSCARS_OUT/1000k/6_6/DV/POSCAR"],
["POSCARS_OUT/1000k/6_6/MVH/POSCAR"],
["POSCARS_OUT/1000k/6_6/P/POSCAR"],
["POSCARS_OUT/1000k/7_1/5775/POSCAR"],
["POSCARS_OUT/1000k/7_1/DV/POSCAR"],
["POSCARS_OUT/1000k/7_1/MVH/POSCAR"],
["POSCARS_OUT/1000k/7_1/P/POSCAR"],
["POSCARS_OUT/1000k/9_0/5775/POSCAR"],
["POSCARS_OUT/1000k/9_0/DV/POSCAR"],
["POSCARS_OUT/1000k/9_0/MVH/POSCAR"],
["POSCARS_OUT/1000k/9_0/P/POSCAR"],
["POSCARS_OUT/300k/6_6/5775/POSCAR"],
["POSCARS_OUT/300k/6_6/DV/POSCAR"],
["POSCARS_OUT/300k/6_6/MVH/POSCAR"],
["POSCARS_OUT/300k/6_6/P/POSCAR"],
["POSCARS_OUT/300k/7_1/5775/POSCAR"],
["POSCARS_OUT/300k/7_1/DV/POSCAR"],
["POSCARS_OUT/300k/7_1/MVH/POSCAR"],
["POSCARS_OUT/300k/7_1/P/POSCAR"],
["POSCARS_OUT/300k/9_0/5775/POSCAR"],
["POSCARS_OUT/300k/9_0/DV/POSCAR"],
["POSCARS_OUT/300k/9_0/MVH/POSCAR"],
["POSCARS_OUT/300k/9_0/P/POSCAR"],
["POSCARS_OUT/50k/6_6/5775/POSCAR"],
["POSCARS_OUT/50k/6_6/DV/POSCAR"],
["POSCARS_OUT/50k/6_6/MVH/POSCAR"],
["POSCARS_OUT/50k/6_6/P/POSCAR"],
["POSCARS_OUT/50k/7_1/5775/POSCAR"],
["POSCARS_OUT/50k/7_1/DV/POSCAR"],
["POSCARS_OUT/50k/7_1/MVH/POSCAR"],
["POSCARS_OUT/50k/7_1/P/POSCAR"],
["POSCARS_OUT/50k/9_0/5775/POSCAR"],
["POSCARS_OUT/50k/9_0/DV/POSCAR"],
["POSCARS_OUT/50k/9_0/MVH/POSCAR"],
["POSCARS_OUT/50k/9_0/P/POSCAR"],
["POSCARS_OUT/700k/6_6/5775/POSCAR"],
["POSCARS_OUT/700k/6_6/DV/POSCAR"],
["POSCARS_OUT/700k/6_6/MVH/POSCAR"],
["POSCARS_OUT/700k/6_6/P/POSCAR"],
["POSCARS_OUT/700k/7_1/5775/POSCAR"],
["POSCARS_OUT/700k/7_1/DV/POSCAR"],
["POSCARS_OUT/700k/7_1/MVH/POSCAR"],
["POSCARS_OUT/700k/7_1/P/POSCAR"],
["POSCARS_OUT/700k/9_0/5775/POSCAR"],
["POSCARS_OUT/700k/9_0/DV/POSCAR"],
["POSCARS_OUT/700k/9_0/MVH/POSCAR"],
["POSCARS_OUT/700k/9_0/P/POSCAR"]
],
"_comment": " that's all ",
"numb_models": 4,
"train_backend": "pytorch",
"training_iter0_model_path":[
"./",
"./",
"./",
"./"
],
"default_training_param": {
"model": {
"descriptor": {
"type": "dpa3",
"repflow": {
"n_dim": 128,
"e_dim": 64,
"a_dim": 32,
"nlayers": 6,
"e_rcut": 6.0,
"e_rcut_smth": 5.3,
"e_sel": 120,
"a_rcut": 4.0,
"a_rcut_smth": 3.5,
"a_sel": 30,
"axis_neuron": 4,
"fix_stat_std": 0.3,
"a_compress_rate": 1,
"a_compress_e_rate": 2,
"a_compress_use_split": true,
"update_angle": true,
"smooth_edge_update": true,
"use_dynamic_sel": true,
"use_exp_switch": true,
"update_style": "res_residual",
"update_residual": 0.1,
"update_residual_init": "const"
},
"activation_function": "silut:3.0",
"use_tebd_bias": false,
"precision": "float32",
"concat_output_tebd": false
},
"fitting_net": {
"neuron": [
240,
240,
240
],
"resnet_dt": true,
"precision": "float32",
"activation_function": "silut:3.0",
"seed": 1,
"_comment": " that's all"
},
"_comment": " that's all"
},
"learning_rate": {
"type": "exp",
"decay_steps": 3000,
"start_lr": 0.00003,
"stop_lr": 3e-06,
"_comment": "that's all"
},
"loss": {
"start_pref_e": 0.2,
"limit_pref_e": 2,
"start_pref_f": 100,
"limit_pref_f": 100,
"start_pref_v": 0.0,
"limit_pref_v": 0.0
},
"training": {
"stop_batch": 20000,
"disp_file": "lcurve.out",
"disp_freq": 1000,
"numb_test": 4,
"save_freq": 5000,
"save_ckpt": "model.ckpt",
"disp_training": true,
"time_training": true,
"profiling": false,
"profiling_file": "timeline.json",
"_comment": "that's all"
}
},
"model_devi_dt": 0.002,
"model_devi_skip": 0,
"model_devi_f_trust_lo": 0.05,
"model_devi_f_trust_hi": 0.2,
"model_devi_e_trust_lo": 10000000000.0,
"model_devi_e_trust_hi": 10000000000.0,
"model_devi_clean_traj": true,
"model_devi_jobs": [
{"sys_idx":[0],"temps":[1000],"press":[1.0],"trj_freq":1000,"nsteps":10000,"ensemble":"nvt","_idx":"00"},
{"sys_idx":[1],"temps":[1000],"press":[1.0],"trj_freq":1000,"nsteps":10000,"ensemble":"nvt","_idx":"01"},
{"sys_idx":[2],"temps":[1000],"press":[1.0],"trj_freq":1000,"nsteps":10000,"ensemble":"nvt","_idx":"02"},
{"sys_idx":[3],"temps":[1000],"press":[1.0],"trj_freq":1000,"nsteps":10000,"ensemble":"nvt","_idx":"03"},
{"sys_idx":[4],"temps":[1000],"press":[1.0],"trj_freq":1000,"nsteps":10000,"ensemble":"nvt","_idx":"04"},
{"sys_idx":[5],"temps":[1000],"press":[1.0],"trj_freq":1000,"nsteps":10000,"ensemble":"nvt","_idx":"05"},
{"sys_idx":[6],"temps":[1000],"press":[1.0],"trj_freq":1000,"nsteps":10000,"ensemble":"nvt","_idx":"06"},
{"sys_idx":[7],"temps":[1000],"press":[1.0],"trj_freq":1000,"nsteps":10000,"ensemble":"nvt","_idx":"07"},
{"sys_idx":[8],"temps":[1000],"press":[1.0],"trj_freq":1000,"nsteps":10000,"ensemble":"nvt","_idx":"08"},
{"sys_idx":[9],"temps":[1000],"press":[1.0],"trj_freq":1000,"nsteps":10000,"ensemble":"nvt","_idx":"09"},
{"sys_idx":[10],"temps":[1000],"press":[1.0],"trj_freq":1000,"nsteps":10000,"ensemble":"nvt","_idx":"10"},
{"sys_idx":[11],"temps":[1000],"press":[1.0],"trj_freq":1000,"nsteps":10000,"ensemble":"nvt","_idx":"11"},
{"sys_idx":[12],"temps":[300],"press":[1.0],"trj_freq":1000,"nsteps":10000,"ensemble":"nvt","_idx":"12"},
{"sys_idx":[13],"temps":[300],"press":[1.0],"trj_freq":1000,"nsteps":10000,"ensemble":"nvt","_idx":"13"},
{"sys_idx":[14],"temps":[300],"press":[1.0],"trj_freq":1000,"nsteps":10000,"ensemble":"nvt","_idx":"14"},
{"sys_idx":[15],"temps":[300],"press":[1.0],"trj_freq":1000,"nsteps":10000,"ensemble":"nvt","_idx":"15"},
{"sys_idx":[16],"temps":[300],"press":[1.0],"trj_freq":1000,"nsteps":10000,"ensemble":"nvt","_idx":"16"},
{"sys_idx":[17],"temps":[300],"press":[1.0],"trj_freq":1000,"nsteps":10000,"ensemble":"nvt","_idx":"17"},
{"sys_idx":[18],"temps":[300],"press":[1.0],"trj_freq":1000,"nsteps":10000,"ensemble":"nvt","_idx":"18"},
{"sys_idx":[19],"temps":[300],"press":[1.0],"trj_freq":1000,"nsteps":10000,"ensemble":"nvt","_idx":"19"},
{"sys_idx":[20],"temps":[300],"press":[1.0],"trj_freq":1000,"nsteps":10000,"ensemble":"nvt","_idx":"20"},
{"sys_idx":[21],"temps":[300],"press":[1.0],"trj_freq":1000,"nsteps":10000,"ensemble":"nvt","_idx":"21"},
{"sys_idx":[22],"temps":[300],"press":[1.0],"trj_freq":1000,"nsteps":10000,"ensemble":"nvt","_idx":"22"},
{"sys_idx":[23],"temps":[300],"press":[1.0],"trj_freq":1000,"nsteps":10000,"ensemble":"nvt","_idx":"23"},
{"sys_idx":[24],"temps":[50],"press":[1.0],"trj_freq":1000,"nsteps":10000,"ensemble":"nvt","_idx":"24"},
{"sys_idx":[25],"temps":[50],"press":[1.0],"trj_freq":1000,"nsteps":10000,"ensemble":"nvt","_idx":"25"},
{"sys_idx":[26],"temps":[50],"press":[1.0],"trj_freq":1000,"nsteps":10000,"ensemble":"nvt","_idx":"26"},
{"sys_idx":[27],"temps":[50],"press":[1.0],"trj_freq":1000,"nsteps":10000,"ensemble":"nvt","_idx":"27"},
{"sys_idx":[28],"temps":[50],"press":[1.0],"trj_freq":1000,"nsteps":10000,"ensemble":"nvt","_idx":"28"},
{"sys_idx":[29],"temps":[50],"press":[1.0],"trj_freq":1000,"nsteps":10000,"ensemble":"nvt","_idx":"29"},
{"sys_idx":[30],"temps":[50],"press":[1.0],"trj_freq":1000,"nsteps":10000,"ensemble":"nvt","_idx":"30"},
{"sys_idx":[31],"temps":[50],"press":[1.0],"trj_freq":1000,"nsteps":10000,"ensemble":"nvt","_idx":"31"},
{"sys_idx":[32],"temps":[50],"press":[1.0],"trj_freq":1000,"nsteps":10000,"ensemble":"nvt","_idx":"32"},
{"sys_idx":[33],"temps":[50],"press":[1.0],"trj_freq":1000,"nsteps":10000,"ensemble":"nvt","_idx":"33"},
{"sys_idx":[34],"temps":[50],"press":[1.0],"trj_freq":1000,"nsteps":10000,"ensemble":"nvt","_idx":"34"},
{"sys_idx":[35],"temps":[50],"press":[1.0],"trj_freq":1000,"nsteps":10000,"ensemble":"nvt","_idx":"35"},
{"sys_idx":[36],"temps":[700],"press":[1.0],"trj_freq":1000,"nsteps":10000,"ensemble":"nvt","_idx":"36"},
{"sys_idx":[37],"temps":[700],"press":[1.0],"trj_freq":1000,"nsteps":10000,"ensemble":"nvt","_idx":"37"},
{"sys_idx":[38],"temps":[700],"press":[1.0],"trj_freq":1000,"nsteps":10000,"ensemble":"nvt","_idx":"38"},
{"sys_idx":[39],"temps":[700],"press":[1.0],"trj_freq":1000,"nsteps":10000,"ensemble":"nvt","_idx":"39"},
{"sys_idx":[40],"temps":[700],"press":[1.0],"trj_freq":1000,"nsteps":10000,"ensemble":"nvt","_idx":"40"},
{"sys_idx":[41],"temps":[700],"press":[1.0],"trj_freq":1000,"nsteps":10000,"ensemble":"nvt","_idx":"41"},
{"sys_idx":[42],"temps":[700],"press":[1.0],"trj_freq":1000,"nsteps":10000,"ensemble":"nvt","_idx":"42"},
{"sys_idx":[43],"temps":[700],"press":[1.0],"trj_freq":1000,"nsteps":10000,"ensemble":"nvt","_idx":"43"},
{"sys_idx":[44],"temps":[700],"press":[1.0],"trj_freq":1000,"nsteps":10000,"ensemble":"nvt","_idx":"44"},
{"sys_idx":[45],"temps":[700],"press":[1.0],"trj_freq":1000,"nsteps":10000,"ensemble":"nvt","_idx":"45"},
{"sys_idx":[46],"temps":[700],"press":[1.0],"trj_freq":1000,"nsteps":10000,"ensemble":"nvt","_idx":"46"},
{"sys_idx":[47],"temps":[700],"press":[1.0],"trj_freq":1000,"nsteps":10000,"ensemble":"nvt","_idx":"47"}
],
"fp_style": "siesta",
"fp_task_max": 20,
"fp_task_min": 1,
"use_clusters": false,
"fp_pp_path": "./",
"fp_pp_files": ["C.psf","H.psf"],
"fp_params": {
"ecut": 400,
"ediff": 1.0e-6,
"mixingWeight": 0.02,
"NumberPulay": 10,
"kspacing": 0.1
}
}
```
### Steps to Reproduce
Just run dpgen with siesta as DFT engine
### Further Information, Files, and Links
_No response_
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