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Slightly simplify precompilation
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Liozou committed Mar 23, 2023
1 parent c864d2c commit 6d1b2fb
Showing 1 changed file with 7 additions and 8 deletions.
15 changes: 7 additions & 8 deletions src/precompile.jl
Original file line number Diff line number Diff line change
Expand Up @@ -7,13 +7,12 @@ using SnoopPrecompile
cifs = joinpath(dirname(dirname(pathof(CrystalNets))), "test", "cif")
path_to_im19 = joinpath(cifs, "IM-19.cif");
path_to_rro = joinpath(cifs, "RRO.cif");
path_to_mil100 = joinpath(cifs, "MOFs", "MIL-100.cif");
# path_to_mil100 = joinpath(cifs, "MOFs", "MIL-100.cif");
path_to_calfig = joinpath(cifs, "CALFIG.cif");
path_to_abw = joinpath(cifs, "ABW.cif")

old_stdout = stdout
old_stderr = stderr
@info "Precompilation of CrystalNets.jl may take more than 10 minutes"
redirect_stdout(devnull)
redirect_stderr(devnull)

Expand All @@ -39,13 +38,13 @@ using SnoopPrecompile
export_input=tmpdir, export_trimmed=tmpdir, export_subnets=tmpdir, export_attributions=tmpdir, export_clusters=tmpdir)
net_rro = parse_chemfile(path_to_rro)
topological_genome(CrystalNet(net_rro))
print(net_rro)
# Rational{Int128}
mil100 = determine_topology(path_to_mil100; structure=StructureType.Guess,
clusterings=[Clustering.EachVertex,Clustering.PEM,Clustering.PE,Clustering.Standard,Clustering.Auto],
export_input=tmpdir, export_trimmed=tmpdir, export_subnets=tmpdir, export_attributions=tmpdir, export_clusters=tmpdir)
print(mil100)
# Rational{BigInt}
sfv = topological_genome(CrystalNet(PeriodicGraph(REVERSE_CRYSTALNETS_ARCHIVE["*SFV"])))
# mil100 = determine_topology(path_to_mil100; structure=StructureType.Guess,
# clusterings=[Clustering.EachVertex,Clustering.PEM,Clustering.PE,Clustering.Standard,Clustering.Auto],
# export_input=tmpdir, export_trimmed=tmpdir, export_subnets=tmpdir, export_attributions=tmpdir, export_clusters=tmpdir)
# # Rational{BigInt}
# sfv = topological_genome(CrystalNet(PeriodicGraph(REVERSE_CRYSTALNETS_ARCHIVE["*SFV"])))
# 2D
hcb = topological_genome(CrystalNet(PeriodicGraph(REVERSE_CRYSTALNETS_ARCHIVE["hcb"])))
# non-periodic
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