Fix sequence of iterations

data/v0.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

data/v1.txt

@@ -0,0 +1,26 @@
+cc-pv(5+d)z != cc-pv5+dz
+midi! != midix
+sbo4-dz(d)-3g != sbo4-dz(d,p)-3g
+x2c-jfit-universal != x2c-jfit
+cc-pv(d+d)z != cc-pvd+dz
+koga unpolarized != koga_atomic
+6-31+g != 6-31pg
+6-31++g_st__st_ != 6-31ppgss
+sadlej+ != sadlejp
+6-31++g_st_ != 6-31ppgs
+aug-cc-pv(q+d)z != aug-cc-pvq+dz
+sadlej pvtz != sadlej
+aug-cc-pv(t+d)z != aug-cc-pvt+dz
+6-31g_st_ != 6-31gs
+6-31++g != 6-31ppg
+6-31+g_st_ != 6-31pgs
+cc-pv(q+d)z != cc-pvq+dz
+cc-pv(t+d)z != cc-pvt+dz
+aug-cc-pv(5+d)z != aug-cc-pv5+dz
+6-311g_st__st_-rifit != 6-311gss-rifit
+aug-cc-pv(d+d)z != aug-cc-pvd+dz
+6-31+g_st__st_ != 6-31pgss
+6-31g_st__st_-rifit != 6-31gss-rifit
+sto-3g_st_ != sto-3gs
+6-31g(d,p) != 6-31gss
+6-31g_st__st_ != 6-31gss

src/compiledata.jl

@@ -0,0 +1,108 @@
+using JSON
+
+struct BSE
+    name::String
+    elements::Array{String,1}
+    angularmomentum
+    coefficients::Array{Float64,1}
+    exponents
+end
+
+function readjson(file)
+    open(file,"r") do f
+        return JSON.parse(f)
+    end
+end
+
+function _getbasename(metadata, key, version)
+    name = metadata[key]["versions"][version]["file_relpath"]
+    basename = split(name, ".")[1]
+
+    return basename
+end
+
+function _getbasistofile(keys, v)
+    basis = Dict(keys .=> v)
+
+    return basis
+end
+
+root = pwd()
+
+res = readjson("$(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)
+            basename = _getbasename(res, key, version)
+
+            push!(v0, basename)
+        else
+            push!(keys1, key)
+            basename = _getbasename(res, key, version)
+
+            push!(v1, basename)
+        end
+    end
+end
+
+basis0 = _getbasistofile(keys0, v0)
+basis1 = _getbasistofile(keys1, v1)
+
+elements = []
+
+bs = []
+
+for (pos, el) in enumerate(collect(keys(basis0))[1:5])
+    println("Current search: $(el)")
+
+    fil = res[el]["versions"]["0"]["file_relpath"]
+    println("File: $(fil)")
+
+    files = collect(values(readjson("$(root)/data/$(fil)")["elements"]))
+    println("Files: $(files)")
+
+    els = collect(keys(readjson("$(root)/data/$(files[1])")["elements"]))
+    println("Elements: $(els)")
+
+    push!(elements, els)
+
+    exponents = []
+    coefficients = []
+
+    l = []
+
+    for e in elements[pos]
+        c = []
+
+        dat = collect(readjson("$(root)/data/$(files[1])")["elements"][e]["components"])
+        println("Data: $(dat)")
+
+        for d in dat
+            println("Components: $(d)")
+            final = readjson("$(root)/data/$(d)")
+            println("Final: (final[elements][$(e)])")
+            println("Element: $(e)")
+
+            push!(c, final["elements"][e])
+        end
+
+        push!(l, c)
+
+        println(length(c))
+    end
+
+    push!(bs, l)
+
+end
+
+println(length(bs))