add depdency on OpenBLAS32_jll, make sure to forward to LBT if LP64 B…

…LAS library isn't available

Project.toml

@@ -13,22 +13,23 @@ JuLIP = "945c410c-986d-556a-acb1-167a618e0462"
 LAMMPS = "ee2e13b9-eee9-4449-aafa-cfa6a2dbe14d"
 LinearAlgebra = "37e2e46d-f89d-539d-b4ee-838fcccc9c8e"
 NearestNeighbors = "b8a86587-4115-5ab1-83bc-aa920d37bbce"
+OpenBLAS32_jll = "656ef2d0-ae68-5445-9ca0-591084a874a2"
 Printf = "de0858da-6303-5e67-8744-51eddeeeb8d7"
 StaticArrays = "90137ffa-7385-5640-81b9-e52037218182"
 Unitful = "1986cc42-f94f-5a68-af5c-568840ba703d"
 UnitfulAtomic = "a7773ee8-282e-5fa2-be4e-bd808c38a91a"
 Zygote = "e88e6eb3-aa80-5325-afca-941959d7151f"
 
 [compat]
+ACE1 = "0.12.2"
 AtomsBase = "0.3"
 Distances = "0.10"
+LAMMPS = "0.7.2"
 NearestNeighbors = "0.4.9"
 StaticArrays = "1"
 Unitful = "1"
 UnitfulAtomic = "1"
 julia = "1.9"
-ACE1 = "0.12.2"
-LAMMPS = "0.7.2"
 
 [extras]
 LAMMPS_jll = "5b3ab26d-9607-527c-88ea-8fe5ba57cafe"

src/BasisSystems/POD/lammps_pod.jl

@@ -1,7 +1,8 @@
 
 using LAMMPS
 using Printf: @sprintf 
-using LinearAlgebra: norm
+using LinearAlgebra: norm, BLAS
+import OpenBLAS32_jll
 
 # species map can differ in order from species in pod_spec 
 # tradeoff between RefValue for the cache vs. just using a mutable struct?
@@ -18,6 +19,9 @@ mutable struct LAMMPS_POD <: BasisSystem
 end
 
 function LAMMPS_POD(param_file::String, lammps_species::Vector{Symbol}; parse_param_file=false)
+    # probably not the best location
+    initialize_blas()
+
     lmp = initialize_pod_lammps(param_file,lammps_species)
     num_perelem_ld = get_num_perelem_ld(lmp,lammps_species)
     if parse_param_file 
@@ -36,6 +40,14 @@ function LBasisPotential(lmp_pod::LAMMPS_POD, coeff_fname::String)
     LBasisPotential(coeffs,zeros(1),lmp_pod)
 end
 
+# Same as https://github.com/jump-dev/Ipopt.jl/blob/ffa138dea93d994442b3aa3824688a70c598bacf/src/Ipopt.jl#L15C1-L19C8
+function initialize_blas()
+    config = LinearAlgebra.BLAS.lbt_get_config()
+    if !any(lib -> lib.interface == :lp64, config.loaded_libs)
+        LinearAlgebra.BLAS.lbt_forward(OpenBLAS32_jll.libopenblas_path)
+    end
+end
+
 function initialize_pod_lammps(param_file::String, lammps_species::Vector{Symbol})
     num_types = length(lammps_species)
     atomtype_str = ""