Help with ACE fitting

[gelzinyte]

No description provided.

[HaoWan321]

Is this ongoing work now? Yes, I am indeed experiencing using workflow with ACE where for now calling this ACE1pack is not clear for me, I get an error when I try to run ACE in workflow: " raise RuntimeError("Failed to get ace_path\n" + ace_path)\n RuntimeError: Failed to get ace_path \n ERROR: ArgumentError: Package ACE1pack not found in current path.
" So if there are some examples for this ACE fitting like preparation (like path to ACE1pack) before we use it and then how we use it.
Thank you in advance.

[gelzinyte]

The ace fitting script is trying to locate the Julia script used for fitting ACE, which comes with ACE1pack. Are you able to locate ACE1pack.jl/scripts/ace_fit.jl yourself, e.g. julia $HOME/.julia/packages/ACE1pack/ChRvA/scripts/ace_fit.jl? You can pass this path to wfl.fit.ace.fit directly to disable it trying to find the path automatically.

As a test, does fitting with ACE1pack directly, without workflow, work?

[HaoWan321]

Without workflow, it worked. Using workflow I have an error:
"""
subprocess.CalledProcessError: Command 'julia /home/hwan/.julia/packages/ACE1pack/EZ7bE/scripts/ace_fit.jl --params ACE_dir_0/fit_params_ACE_0.yaml > ACE_dir_0/ACE_0.stdout 2> ACE_dir_0/ACE_0.stderr ' returned non-zero exit status 1.
"""
In my .stderr file I get:
ERROR: LoadError: Unexpected character
Line: 0
Around: ...ACE_fname: ACE_dir_0/A...
^

Stacktrace:
[1] error(s::String)
@ Base ./error.jl:35
[2] _error(message::String, ps::JSON.Parser.MemoryParserState)
@ JSON.Parser ~/.julia/packages/JSON/93Ea8/src/Parser.jl:140
[3] parse_jsconstant(#unused#::JSON.Parser.ParserContext{Dict{String, Any}, Int64, true, nothing}, ps::JSON.Parser.MemoryParserState)
@ JSON.Parser ~/.julia/packages/JSON/93Ea8/src/Parser.jl:193
[4] parse_value(pc::JSON.Parser.ParserContext{Dict{String, Any}, Int64, true, nothing}, ps::JSON.Parser.MemoryParserState)
@ JSON.Parser ~/.julia/packages/JSON/93Ea8/src/Parser.jl:170
[5] parse(str::String; dicttype::Type, inttype::Type{Int64}, allownan::Bool, null::Nothing)
@ JSON.Parser ~/.julia/packages/JSON/93Ea8/src/Parser.jl:450
[6] (::JSON.Parser.var"#4#5"{DataType, DataType, Nothing, Bool, Bool, Int64})(io::IOStream)
@ JSON.Parser ~/.julia/packages/JSON/93Ea8/src/Parser.jl:511
[7] open(f::JSON.Parser.var"#4#5"{DataType, DataType, Nothing, Bool, Bool, Int64}, args::String; kwargs::Base.Pairs{Symbol, Union{}, Tuple{}, NamedTuple{(), Tuple{}}})
@ Base ./io.jl:384
[8] open
@ ./io.jl:381 [inlined]
[9] #parsefile#3
@ ~/.julia/packages/JSON/93Ea8/src/Parser.jl:509 [inlined]
[10] parsefile
@ ~/.julia/packages/JSON/93Ea8/src/Parser.jl:502 [inlined]
[11] load_json(fname::String)
@ ACEbase.FIO ~/.julia/packages/ACEbase/5cUVy/src/fio.jl:82
[12] top-level scope
@ ~/.julia/packages/ACE1pack/EZ7bE/scripts/ace_fit.jl:39
in expression starting at /home/hwan/.julia/packages/ACE1pack/EZ7bE/scripts/ace_fit.jl:39
The following is my params.json:
{
"data": {
"fname": "tmp_atoms_training.extxyz",
"energy_key": "DFT_energy",
"force_key": "DFT_forces",
"virial_key": "virial"
},
"basis": {
"pair_basis": {
"type": "pair",
"species": ["O", "Ir"],
"maxdeg": 6,
"r0": 2.88,
"rcut": 7.0
},
"ace": {
"type": "ace",
"species": ["O", "Ir"],
"N": 3,
"maxdeg": 6,
"r0": 2.88,
"radial": {
"type": "radial",
"r0": 2.88,
"rin": 1.728,
"rcut": 5.5
}
}
},
"weights": {
"default": {
"E": 30.0,
"F": 1.0,
"V": 0.0
},
"dimer": {
"E": 5.0,
"F": 1.0,
"V": 0.0
}
},
"solver": {
"type": "lsqr",
"damp": 0.01
},
"P": {
"type": "laplacian",
"rlap_scal": 3.0
},
"ACE_fname": "ACE_IrOx_2405.json"
}
This json file worked well (add e0 values in) when I do "julia /home/hwan/.julia/packages/ACE1pack/EZ7bE/scripts/ace_fit.jl --params params.json"

[gelzinyte]

Workflow minimally modifies the original parameter file. The modified file will be at "ACE_dir_0/fit_params_ACE_0.yaml ". Would you mind sharing/checking what the "ACE_fname" entry is? Could you share the whole file?

[HaoWan321]

the fit_params_ACE_0.yaml is like follow:
ACE_fname: ACE_dir_0/ACE_0.json
P:
rlap_scal: 3.0
type: laplacian
basis:
ace:
N: 3
maxdeg: 6
r0: 2.88
radial:
r0: 2.88
rcut: 5.5
rin: 1.728
type: radial
species:
- O
- Ir
type: ace
pair_basis:
maxdeg: 6
r0: 2.88
rcut: 7.0
species:
- O
- Ir
type: pair
data:
energy_key: DFT_energy
fname: ACE_dir_0/ACE_0_fitting_database.extxyz
force_key: DFT_forces
virial_key: DFT_virial
e0:
Ir: -0.33524439
O: -0.08969644
solver:
damp: 0.01
type: lsqr
weights:
default:
E: 30.0
F: 1.0
V: 0.0
dimer:
E: 5.0
F: 1.0
V: 0.0

[gelzinyte]

The original error is complaining about this param file being malformed. Can you figure out how? e.g. run the command 'julia /home/hwan/.julia/packages/ACE1pack/EZ7bE/scripts/ace_fit.jl --params ACE_dir_0/fit_params_ACE_0.yaml > ACE_dir_0/ACE_0.stdout 2> ACE_dir_0/ACE_0.stderr ' yourself and see if it still throws error?

[HaoWan321]

when I do ''julia /home/hwan/.julia/packages/ACE1pack/EZ7bE/scripts/ace_fit.jl --params ACE_dir_0/fit_params_ACE_0.yaml > ACE_dir_0/ACE_0.stdout 2> ACE_dir_0/ACE_0.stderr '' I still got:
ERROR: LoadError: Unexpected character
Line: 0
Around: ...ACE_fname: ACE_dir_0/A...
^

Stacktrace:
[1] error(s::String)
@ Base ./error.jl:35
[2] _error(message::String, ps::JSON.Parser.MemoryParserState)
@ JSON.Parser ~/.julia/packages/JSON/93Ea8/src/Parser.jl:140
[3] parse_jsconstant(#unused#::JSON.Parser.ParserContext{Dict{String, Any}, Int64, true, nothing}, ps::JSON.Parser.MemoryParserState)
@ JSON.Parser ~/.julia/packages/JSON/93Ea8/src/Parser.jl:193
[4] parse_value(pc::JSON.Parser.ParserContext{Dict{String, Any}, Int64, true, nothing}, ps::JSON.Parser.MemoryParserState)
@ JSON.Parser ~/.julia/packages/JSON/93Ea8/src/Parser.jl:170
[5] parse(str::String; dicttype::Type, inttype::Type{Int64}, allownan::Bool, null::Nothing)
@ JSON.Parser ~/.julia/packages/JSON/93Ea8/src/Parser.jl:450
[6] (::JSON.Parser.var"#4#5"{DataType, DataType, Nothing, Bool, Bool, Int64})(io::IOStream)
@ JSON.Parser ~/.julia/packages/JSON/93Ea8/src/Parser.jl:511
[7] open(f::JSON.Parser.var"#4#5"{DataType, DataType, Nothing, Bool, Bool, Int64}, args::String; kwargs::Base.Pairs{Symbol, Union{}, Tuple{}, NamedTuple{(), Tuple{}}})
@ Base ./io.jl:384
[8] open
@ ./io.jl:381 [inlined]
[9] #parsefile#3
@ ~/.julia/packages/JSON/93Ea8/src/Parser.jl:509 [inlined]
[10] parsefile
@ ~/.julia/packages/JSON/93Ea8/src/Parser.jl:502 [inlined]
[11] load_json(fname::String)
@ ACEbase.FIO ~/.julia/packages/ACEbase/5cUVy/src/fio.jl:82
[12] top-level scope
@ ~/.julia/packages/ACE1pack/EZ7bE/scripts/ace_fit.jl:39
in expression starting at /home/hwan/.julia/packages/ACE1pack/EZ7bE/scripts/ace_fit.jl:39

[gelzinyte]

Can you figure out in what way the wfl-created yml file is malformed?

[bernstei]

Can you upload the ACE_dir_0/fit_params_ACE_0.yaml file here so we can look?