diff --git a/Project.toml b/Project.toml index 8febc970d..4a06056e4 100644 --- a/Project.toml +++ b/Project.toml @@ -1,6 +1,6 @@ name = "ACEpotentials" uuid = "3b96b61c-0fcc-4693-95ed-1ef9f35fcc53" -version = "0.10.1" +version = "0.11.0" [deps] ACEfit = "ad31a8ef-59f5-4a01-b543-a85c2f73e95c" @@ -80,7 +80,7 @@ Optim = "1" Optimisers = "0.3.4, 0.4" OrderedCollections = "1" Polynomials4ML = "0.5" -PrettyTables = "1.3, 2" +PrettyTables = "1.3, 2, 3" Reexport = "1" Roots = "2" SparseArrays = "1" diff --git a/examples/Tutorial/ACEpotentials-Tutorial.jl b/examples/Tutorial/ACEpotentials-Tutorial.jl index 796dca33a..7d9cc36d0 100644 --- a/examples/Tutorial/ACEpotentials-Tutorial.jl +++ b/examples/Tutorial/ACEpotentials-Tutorial.jl @@ -493,7 +493,7 @@ e_table = hcat( [e_table_gap[element] for element in elements], [e_table_mtp[element] for element in elements]) println("Energy Error") -pretty_table(e_table; header = header) +pretty_table(e_table; column_labels = header) ## create force table @@ -509,7 +509,7 @@ f_table = hcat( [f_table_gap[element] for element in elements], [f_table_mtp[element] for element in elements]) println("Force Error") -pretty_table(f_table; header = header) +pretty_table(f_table; column_labels = header) # ## Part 7: Next steps diff --git a/examples/zuobench/error_table.jl b/examples/zuobench/error_table.jl index 2f3fed8e9..363645405 100644 --- a/examples/zuobench/error_table.jl +++ b/examples/zuobench/error_table.jl @@ -59,10 +59,10 @@ f_table = hcat(string.(syms), f_table_gap_mtp) println("Energy Error") -pretty_table(e_table; header = header) +pretty_table(e_table; column_labels = header) -println("Force Error") -pretty_table(f_table; header = header) +println("Force Error") +pretty_table(f_table; column_labels = header) ## diff --git a/examples/zuobench/error_table_svd.jl b/examples/zuobench/error_table_svd.jl index 2105df218..a1208ead4 100644 --- a/examples/zuobench/error_table_svd.jl +++ b/examples/zuobench/error_table_svd.jl @@ -80,10 +80,10 @@ f_table = hcat(string.(syms), f_table_gap_mtp) println("Energy Error") -pretty_table(e_table; header = header) +pretty_table(e_table; column_labels = header) -println("Force Error") -pretty_table(f_table; header = header) +println("Force Error") +pretty_table(f_table; column_labels = header) ## diff --git a/examples/zuobench/zuo_asp.jl b/examples/zuobench/zuo_asp.jl index cc0e6cb8e..0874288e1 100644 --- a/examples/zuobench/zuo_asp.jl +++ b/examples/zuobench/zuo_asp.jl @@ -80,8 +80,8 @@ f_table = hcat( [ string(sym) ], println("Energy Error (MAE)") -pretty_table(e_table; header = header) +pretty_table(e_table; column_labels = header) println("Force Error (MAE)") -pretty_table(f_table; header = header) +pretty_table(f_table; column_labels = header) diff --git a/src/atoms_data.jl b/src/atoms_data.jl index 653b9de4b..174fdb59a 100644 --- a/src/atoms_data.jl +++ b/src/atoms_data.jl @@ -366,11 +366,18 @@ function _print_err_tbl(D::AbstractDict) [D[c_t]["F"] for c_t in config_types], [1000*D[c_t]["V"] for c_t in config_types], ) - pretty_table( - table; header=header, - body_hlines=[length(config_types)-1], - formatters=ft_printf("%5.3f"), - crop = :horizontal) + if pkgversion(PrettyTables) >= v"3" + pretty_table( + table; column_labels=header, + formatters=[PrettyTables.fmt__printf("%5.3f")], + ) + else + pretty_table( + table; header=header, + body_hlines=[length(config_types)-1], + formatters=ft_printf("%5.3f"), + crop = :horizontal) + end end @@ -432,7 +439,14 @@ function assess_dataset(data; kwargs...) "missing", 0, 0, tot[4]-tot[2], 3*tot[3]-tot[5], 6*tot[2]-tot[6]] table = vcat(table, permutedims(tot), permutedims(miss)) - pretty_table(table; header=header, body_hlines=[length(n_configs)], crop = :horizontal) + if pkgversion(PrettyTables) >= v"3" + pretty_table(table; + column_labels=header, + table_format=PrettyTables.TextTableFormat( + horizontal_lines_at_data_rows=[length(n_configs)])) + else + pretty_table(table; header=header, body_hlines=[length(n_configs)], crop = :horizontal) + end end