Add differences in basis sets names

diff.txt

@@ -0,0 +1,149 @@
+cc-pv(5+d)z != cc-pv5+dz
+nmr-dkh (tz2p) != nmr-dkhtz2p
+maug-cc-pv(d+d)z != jun-cc-pvd+dz
+jul-cc-pv(t+d)z != jul-cc-pvt+dz
+nasa ames ano2 != nasa_ano2
+cc-pvqz(pt_sl_sf_sl_fw) != cc-pvqz_pt_sf_fw
+nasa ames cc-pvtz != nasa_ames_cc-pvtz
+sv + double rydberg (dunning-hay) != dunhay_sv_rydberg2
+midi! != midix
+6-311+g_st_-j != 6-311pgs-j
+pt - mdzp != pt-mdzp
+6-311++g != 6-311ppg
+cc-pvdz(pt_sl_sf_sl_lc) != cc-pvdz_pt_sf_lc
+cc-pvdz(pt_sl_sf_sl_sc) != cc-pvdz_pt_sf_sc
+6-31++g_st__st_-j != 6-31ppgss-j
+dzp + rydberg (dunning-hay) != dunhay_dzp_rydberg
+6-311+g != 6-311pg
+cc-pvtz(pt_sl_sf_sl_fw) != cc-pvtz_pt_sf_fw
+stuttgart rsc 1997 != stuttgart_rsc97
+cc-pvdz(pt_sl_sf_sl_fw) != cc-pvdz_pt_sf_fw
+jun-cc-pv(q+d)z != jun-cc-pvq+dz
+cc-pvqz(fi_sl_sf_sl_fw) != cc-pvqz_fi_sf_fw
+x2c-jfit-universal != x2c-jfit
+cc-pv5z(pt_sl_sf_sl_sc) != cc-pv5z_pt_sf_sc
+stuttgart rsc segmented + ecp != stuttgart_rsc_segecp
+lanl08(d) != lanl08d
+cc-pvtz(fi_sl_sf_sl_lc) != cc-pvtz_fi_sf_lc
+crenbl ecp != crenbl-ecp
+6-311+g_st__st_ != 6-311pgss
+cc-pv(d+d)z != cc-pvd+dz
+tz (dunning-hay) != dunhay_tz
+lanl2dz ecp != lanl2dz-ecp
+dzp (dunning-hay) != dunhay_dzp
+binning 641+ != binning_641+
+cc-pvtz(pt_sl_sf_sl_lc) != cc-pvtz_pt_sf_lc
+maug-cc-pv(t+d)z != may-cc-pvt+dz
+6-31+g != 6-31pg
+6-311g_st_ != 6-311gs
+jul-cc-pv(d+d)z != jul-cc-pvd+dz
+jul-cc-pv(q+d)z != jul-cc-pvq+dz
+6-311g_st__st_ != 6-311gss
+jun-cc-pv(d+d)z != jun-cc-pvd+dz
+stuttgart rlc != stuttgart_rlc
+may-cc-pv(t+d)z != may-cc-pvt+dz
+partridge uncontracted 1 != partridge1
+s3-21g_st_ != s3-21gs
+cc-pvdz(fi_sl_sf_sl_sc) != cc-pvdz_fi_sf_sc
+6-311++g_st_ != 6-311ppgs
+m6-31g_st_ != m6-31gs
+dz + rydberg (dunning-hay) != dunhay_dz_rydberg
+6-31++g_st__st_ != 6-31ppgss
+6-311+g_st_ != 6-311pgs
+iglo-ii != igloii
+lanl08(f) != lanl08f
+ahlrichs vdz != ahlrichs_vdz
+sv (dunning-hay) != dunhay_sv
+cc-pv5z(pt_sl_sf_sl_lc) != cc-pv5z_pt_sf_lc
+nasa ames cc-pvqz != nasa_ames_cc-pvqz
+binning 641+(d) != binning_641+_d
+sadlej+ != sadlejp
+6-31++g_st_ != 6-31ppgs
+svp + rydberg (dunning-hay) != dunhay_svp_rydberg
+cc-pvqz(fi_sl_sf_sl_sc) != cc-pvqz_fi_sf_sc
+aug-cc-pv(q+d)z != aug-cc-pvq+dz
+6-311g(d,p) != 6-311gss
+iglo-iii != igloiii
+sadlej pvtz != sadlej
+6-31g_st_-blaudeau != 6-31gs-blaudeau
+cc-pvqz(seg-opt) != cc-pvqz_segopt
+aug-cc-pv(t+d)z != aug-cc-pvt+dz
+6-311++g_st__st_ != 6-311ppgss
+stuttgart rsc 1997 ecp != stuttgart_rsc97-ecp
+scaled mini != mini-scaled
+binning 641(d) != binning_641_d
+binning 962(d) != binning_962_d
+ahlrichs vtz != ahlrichs_vtz
+6-31g_st_ != 6-31gs
+ahlrichs tzv != ahlrichs_tzv
+roos augmented double zeta ano != roos_ano-dz
+apr-cc-pv(q+d)z != apr-cc-pvq+dz
+6-311++g(2d,2p) != 6-311ppg(2d,2p)
+dz + double rydberg (dunning-hay) != dunhay_dz_rydberg2
+6-31++g != 6-31ppg
+6-31+g_st_ != 6-31pgs
+cc-pv(q+d)z != cc-pvq+dz
+cc-pvtz(fi_sl_sf_sl_sc) != cc-pvtz_fi_sf_sc
+binning 962(df) != binning_962_df
+cc-pv(t+d)z != cc-pvt+dz
+partridge uncontracted 4 != partridge4
+binning 962+(df) != binning_962+_df
+aug-cc-pv(5+d)z != aug-cc-pv5+dz
+binning 962 != binning_962
+cc-pvqz(pt_sl_sf_sl_sc) != cc-pvqz_pt_sf_sc
+binning 962+(d) != binning_962+_d
+may-cc-pv(q+d)z != may-cc-pvq+dz
+cc-pv5z(fi_sl_sf_sl_lc) != cc-pv5z_fi_sf_lc
+cc-pv5z(fi_sl_sf_sl_fw) != cc-pv5z_fi_sf_fw
+dgauss-a2-dftxfit != dgauss-a2exchange
+jun-cc-pv(t+d)z != jun-cc-pvt+dz
+cc-pvdz(seg-opt) != cc-pvdz_segopt
+aug-cc-pv(d+d)z != aug-cc-pvd+dz
+6-31+g_st__st_ != 6-31pgss
+cc-pvtz(pt_sl_sf_sl_sc) != cc-pvtz_pt_sf_sc
+cc-pvqz(fi_sl_sf_sl_lc) != cc-pvqz_fi_sf_lc
+6-31+g_st_-j != 6-31pgs-j
+binning 641(df) != binning_641_df
+binning 641+(df) != binning_641+_df
+crenbs ecp != crenbs-ecp
+svp + diffuse + rydberg (dunning-hay) != dunhay_svp_diffuse_rydberg
+svp + diffuse (dunning-hay) != dunhay_svp_diffuse
+dz (dunning-hay) != dunhay_dz
+6-311++g_st__st_-j != 6-311ppgss-j
+dgauss-a1-dftxfit != dgauss-a1exchange
+stuttgart rsc ano != stuttgart_rsc_ano
+cc-pvtz(fi_sl_sf_sl_fw) != cc-pvtz_fi_sf_fw
+sv + rydberg (dunning-hay) != dunhay_sv_rydberg
+ahlrichs pvdz != ahlrichs_pvdz
+cologne dkh2 != cologne_dkh2
+modified-lanl2dz != modifiedlanl2dz
+binning 641 != binning_641
+nasa ames cc-pcvtz != nasa_ames_cc-pcvtz
+binning 962+ != binning_962+
+wachters+f != wachters_f
+dgauss-a1-dftjfit != dgauss-a1coulomb
+cc-pvtz(seg-opt) != cc-pvtz_segopt
+6-311+g(2d,p) != 6-311pg(2d,p)
+nasa ames cc-pcvqz != nasa_ames_cc-pcvqz
+sto-3g_st_ != sto-3gs
+maug-cc-pv(q+d)z != apr-cc-pvq+dz
+6-31g(d,p) != 6-31gss
+partridge uncontracted 2 != partridge2
+partridge uncontracted 3 != partridge3
+s6-31g_st_ != s6-31gs
+cc-pvqz(pt_sl_sf_sl_lc) != cc-pvqz_pt_sf_lc
+roos augmented triple zeta ano != roos_ano-tz
+6-311++g(3df,3pd) != 6-311ppg(3df,3pd)
+dgauss-a2-dftjfit != dgauss-a2coulomb
+6-31g_st__st_ != 6-31gss
+nasa ames ano != nasa_ano
+cc-pv5z(fi_sl_sf_sl_sc) != cc-pv5z_fi_sf_sc
+nasa ames cc-pcv5z != nasa_ames_cc-pcv5z
+svp (dunning-hay) != dunhay_svp
+nasa ames cc-pv5z != nasa_ames_cc-pv5z
+cc-pvdz(fi_sl_sf_sl_fw) != cc-pvdz_fi_sf_fw
+cc-pvdz(fi_sl_sf_sl_lc) != cc-pvdz_fi_sf_lc
+stuttgart rlc ecp != stuttgart_rlc-ecp
+dzp + diffuse (dunning-hay) != dunhay_dzp_diffuse
+cc-pv5z(pt_sl_sf_sl_fw) != cc-pv5z_pt_sf_fw
+sbkjc polarized (p,2d) - lfk != sbkjcpolarizedp2d-lfk

src/json3.jl

@@ -1,7 +1,8 @@
 using StructTypes
 using JSON3
+using JSON 
 
-json_string = """{"a": 1, "b": "hello, world", "c": "hello"}"""
+json_string = """{"a":"abc","aaaaaaaaaaaaaa":{"a":"abc","aaaaaaaaaaaaaa":"abc"},"c":"abc"}"""
 
 struct MyType
     a::Int
@@ -11,9 +12,7 @@ end
 
 StructTypes.StructType(::Type{MyType}) = StructTypes.Struct()
 
-hello_world = JSON3.read(json_string, MyType)
+hello_world = JSON.parse(json_string)
 
 println(hello_world)
 
-JSON3.write(hello_world)
-

src/readdata.jl

@@ -1,4 +1,5 @@
 using JSON3
+using JSON
 
 function transformbasisname(root, name, version="1")
     name = lowercase(name)
@@ -39,4 +40,56 @@ final = transformbasisname(root, "MIDI", "0")
 
 res = getdir(final, 2)
 
-print(JSON3.read("$(root)/data/METADATA.json"))
+println("$(root)/data/METADATA.json")
+
+function read_json(file)
+    open(file,"r") do f
+        return JSON.parse(f)
+    end
+end
+
+res = read_json("$(root)/data/METADATA.json")
+
+v0 = []
+v1 = []
+
+keys0 = []
+keys1 = []
+
+for key in keys(res)
+    versions = keys(res[key]["versions"])
+
+    for version in versions
+        if version == "0"
+            push!(keys0, key)
+            name = res[key]["versions"][version]["file_relpath"]
+            basename = split(name, ".")[1]
+            push!(v0, basename)
+        else
+            push!(keys1, key)
+            name = res[key]["versions"][version]["file_relpath"]
+            basename = split(name, ".")[1]
+            push!(v1, basename)
+        end
+    end
+end
+
+Dict(keys0 .=> v0)
+
+comparison = []
+
+file = open("diff.txt", "w")
+
+for i in eachindex(keys0)
+    #println(cmp(lowercase(keys0[i]), lowercase(v0[i])))
+    push!(comparison, cmp(lowercase(keys0[i]), lowercase(v0[i])))
+    if cmp(lowercase(keys0[i]), lowercase(v0[i])) != 0
+        println("$(keys0[i]) != $(v0[i])")
+        write(file, "$(lowercase(keys0[i])) != $(lowercase(v0[i]))\n")
+    end
+end
+
+close(file)
+
+println(comparison)
+Dict(keys0 .=> v0)