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new file mode 100644
index 00000000..b740a04d
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index 7f569cba..00000000
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index cc0840de..00000000
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deleted file mode 100644
index 5ba863d0..00000000
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index 00000000..a8acef65
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deleted file mode 100644
index 6fe535d9..00000000
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deleted file mode 100644
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new file mode 100644
index 00000000..bcf6c80d
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+1d3287b26b02daefbb941c9d6940348e LiH.ezfio/ao_basis/ao_num
+bbe9ef270d27a040507fd1c652fe07b8 LiH.ezfio/ao_basis/ao_power.gz
+515a3579130045b44529b80fbb949acd LiH.ezfio/ao_basis/ao_prim_num.gz
+b8d55a162b3e0811e1c93a1c6f157817 LiH.ezfio/electrons/elec_alpha_num
+b8d55a162b3e0811e1c93a1c6f157817 LiH.ezfio/electrons/elec_beta_num
+f5bd7009ad7722e6c2b41591fcc3a6df LiH.ezfio/ezfio/creation
+7f367b65714301b397509954da600ecf LiH.ezfio/ezfio/library
+861bd044fd691eb125d28116738d390b LiH.ezfio/mo_basis/mo_coef.gz
+6334d489cc700c06e921815c5b9826c7 LiH.ezfio/mo_basis/mo_energy.gz
+4b752f0c6bd89811f15963699a6323a0 LiH.ezfio/mo_basis/mo_label
+406d9455514ec5056c0faa40407ed643 LiH.ezfio/mo_basis/mo_occ.gz
+2e8d6a894ee899f950d5c40030b5f90e LiH.ezfio/mo_basis/mo_symmetry.gz
+a62103800a061f58b2b696f7c5119e54 LiH.ezfio/mo_basis/mo_tot_num
+226d9797af41486af0a8be73ff654cee LiH.ezfio/nuclei/nucl_charge.gz
+5b0d8a73b480532c3bfdb8ad0cc4a997 LiH.ezfio/nuclei/nucl_coord.gz
+b8d55a162b3e0811e1c93a1c6f157817 LiH.ezfio/nuclei/nucl_num
+9104e54c37d062209b247e0132dbb74b LiH.ezfio/output/empty
diff --git a/data/inputs/LiH.out.ezfio.md5 b/data/inputs/LiH.out.ezfio.md5
deleted file mode 100644
index 30617886..00000000
--- a/data/inputs/LiH.out.ezfio.md5
+++ /dev/null
@@ -1,20 +0,0 @@
-7fbcf9eeb341fadfc4d1fc65c243bdfe LiH.out.ezfio/ao_basis/ao_coef.gz
-e4655e39e3e30cf4ee3c75ff215ad5c7 LiH.out.ezfio/ao_basis/ao_expo.gz
-efeda7b0a5c7319500f8709ad5dfa84c LiH.out.ezfio/ao_basis/ao_nucl.gz
-1d3287b26b02daefbb941c9d6940348e LiH.out.ezfio/ao_basis/ao_num
-bbe9ef270d27a040507fd1c652fe07b8 LiH.out.ezfio/ao_basis/ao_power.gz
-515a3579130045b44529b80fbb949acd LiH.out.ezfio/ao_basis/ao_prim_num.gz
-b8d55a162b3e0811e1c93a1c6f157817 LiH.out.ezfio/electrons/elec_alpha_num
-b8d55a162b3e0811e1c93a1c6f157817 LiH.out.ezfio/electrons/elec_beta_num
-f5bd7009ad7722e6c2b41591fcc3a6df LiH.out.ezfio/ezfio/creation
-7f367b65714301b397509954da600ecf LiH.out.ezfio/ezfio/library
-861bd044fd691eb125d28116738d390b LiH.out.ezfio/mo_basis/mo_coef.gz
-6334d489cc700c06e921815c5b9826c7 LiH.out.ezfio/mo_basis/mo_energy.gz
-4b752f0c6bd89811f15963699a6323a0 LiH.out.ezfio/mo_basis/mo_label
-406d9455514ec5056c0faa40407ed643 LiH.out.ezfio/mo_basis/mo_occ.gz
-2e8d6a894ee899f950d5c40030b5f90e LiH.out.ezfio/mo_basis/mo_symmetry.gz
-a62103800a061f58b2b696f7c5119e54 LiH.out.ezfio/mo_basis/mo_tot_num
-226d9797af41486af0a8be73ff654cee LiH.out.ezfio/nuclei/nucl_charge.gz
-5b0d8a73b480532c3bfdb8ad0cc4a997 LiH.out.ezfio/nuclei/nucl_coord.gz
-b8d55a162b3e0811e1c93a1c6f157817 LiH.out.ezfio/nuclei/nucl_num
-9104e54c37d062209b247e0132dbb74b LiH.out.ezfio/output/empty
diff --git a/data/inputs/LiN.md5 b/data/inputs/LiN.md5
new file mode 100644
index 00000000..4db3111d
--- /dev/null
+++ b/data/inputs/LiN.md5
@@ -0,0 +1,20 @@
+3ee7da58423eb5ffcb2a821b2325bafc LiN.ezfio/ao_basis/ao_coef.gz
+f7678c492e3028669b36e9683a977965 LiN.ezfio/ao_basis/ao_expo.gz
+c2852ba23563a048d858403373ac987c LiN.ezfio/ao_basis/ao_nucl.gz
+c9d2e4f9d10db875d4396ee02bce67cb LiN.ezfio/ao_basis/ao_num
+f210381cd0ea09e56ab91d5f1c5a1d04 LiN.ezfio/ao_basis/ao_power.gz
+8ff34249faf2e9b008cced4a0d99b91a LiN.ezfio/ao_basis/ao_prim_num.gz
+503018260a2f6fc8557fcf29300fa8bb LiN.ezfio/electrons/elec_alpha_num
+a5ae057cdae95f3930403204a9c9cbe2 LiN.ezfio/electrons/elec_beta_num
+f5bd7009ad7722e6c2b41591fcc3a6df LiN.ezfio/ezfio/creation
+7f367b65714301b397509954da600ecf LiN.ezfio/ezfio/library
+cfaa46efd0ef396039853141da420e2d LiN.ezfio/mo_basis/mo_coef.gz
+632820ff60c07acdaaed76c7daab8b26 LiN.ezfio/mo_basis/mo_energy.gz
+4b752f0c6bd89811f15963699a6323a0 LiN.ezfio/mo_basis/mo_label
+68f456537b3cd702feed4ca96526bfb1 LiN.ezfio/mo_basis/mo_occ.gz
+00338ca0b5683f96d30822b70a8eda63 LiN.ezfio/mo_basis/mo_symmetry.gz
+86ab60aaf6bd682019491d338a44e5f2 LiN.ezfio/mo_basis/mo_tot_num
+32a22b6581d54c247176d7a26699f578 LiN.ezfio/nuclei/nucl_charge.gz
+8648097d08093d89d82bc669d1833704 LiN.ezfio/nuclei/nucl_coord.gz
+b8d55a162b3e0811e1c93a1c6f157817 LiN.ezfio/nuclei/nucl_num
+9104e54c37d062209b247e0132dbb74b LiN.ezfio/output/empty
diff --git a/data/inputs/LiN.out.ezfio.md5 b/data/inputs/LiN.out.ezfio.md5
deleted file mode 100644
index 8965fefb..00000000
--- a/data/inputs/LiN.out.ezfio.md5
+++ /dev/null
@@ -1,20 +0,0 @@
-3ee7da58423eb5ffcb2a821b2325bafc LiN.out.ezfio/ao_basis/ao_coef.gz
-f7678c492e3028669b36e9683a977965 LiN.out.ezfio/ao_basis/ao_expo.gz
-c2852ba23563a048d858403373ac987c LiN.out.ezfio/ao_basis/ao_nucl.gz
-c9d2e4f9d10db875d4396ee02bce67cb LiN.out.ezfio/ao_basis/ao_num
-f210381cd0ea09e56ab91d5f1c5a1d04 LiN.out.ezfio/ao_basis/ao_power.gz
-8ff34249faf2e9b008cced4a0d99b91a LiN.out.ezfio/ao_basis/ao_prim_num.gz
-503018260a2f6fc8557fcf29300fa8bb LiN.out.ezfio/electrons/elec_alpha_num
-a5ae057cdae95f3930403204a9c9cbe2 LiN.out.ezfio/electrons/elec_beta_num
-f5bd7009ad7722e6c2b41591fcc3a6df LiN.out.ezfio/ezfio/creation
-7f367b65714301b397509954da600ecf LiN.out.ezfio/ezfio/library
-cfaa46efd0ef396039853141da420e2d LiN.out.ezfio/mo_basis/mo_coef.gz
-632820ff60c07acdaaed76c7daab8b26 LiN.out.ezfio/mo_basis/mo_energy.gz
-4b752f0c6bd89811f15963699a6323a0 LiN.out.ezfio/mo_basis/mo_label
-68f456537b3cd702feed4ca96526bfb1 LiN.out.ezfio/mo_basis/mo_occ.gz
-00338ca0b5683f96d30822b70a8eda63 LiN.out.ezfio/mo_basis/mo_symmetry.gz
-86ab60aaf6bd682019491d338a44e5f2 LiN.out.ezfio/mo_basis/mo_tot_num
-32a22b6581d54c247176d7a26699f578 LiN.out.ezfio/nuclei/nucl_charge.gz
-8648097d08093d89d82bc669d1833704 LiN.out.ezfio/nuclei/nucl_coord.gz
-b8d55a162b3e0811e1c93a1c6f157817 LiN.out.ezfio/nuclei/nucl_num
-9104e54c37d062209b247e0132dbb74b LiN.out.ezfio/output/empty
diff --git a/data/inputs/LiO.md5 b/data/inputs/LiO.md5
new file mode 100644
index 00000000..b50c9d04
--- /dev/null
+++ b/data/inputs/LiO.md5
@@ -0,0 +1,20 @@
+32cb85a715c7af9d7fd8a4874b0b5fbd LiO.ezfio/ao_basis/ao_coef.gz
+ab5d06e136b3eb43fa31eb757367bf6d LiO.ezfio/ao_basis/ao_expo.gz
+e0365a08f8e7286d54e5e13aba6ddb0d LiO.ezfio/ao_basis/ao_nucl.gz
+c9d2e4f9d10db875d4396ee02bce67cb LiO.ezfio/ao_basis/ao_num
+9919814cb51c581b3ed9116a28012be1 LiO.ezfio/ao_basis/ao_power.gz
+c191599c42e3b05d5993facf24f828ae LiO.ezfio/ao_basis/ao_prim_num.gz
+503018260a2f6fc8557fcf29300fa8bb LiO.ezfio/electrons/elec_alpha_num
+d765d41448fe246fcc034b66e2768837 LiO.ezfio/electrons/elec_beta_num
+f5bd7009ad7722e6c2b41591fcc3a6df LiO.ezfio/ezfio/creation
+7f367b65714301b397509954da600ecf LiO.ezfio/ezfio/library
+1503dad4671b81c5fcddddf61af2e62e LiO.ezfio/mo_basis/mo_coef.gz
+b26c30776e32e096ad656f766b69e7f5 LiO.ezfio/mo_basis/mo_energy.gz
+4b752f0c6bd89811f15963699a6323a0 LiO.ezfio/mo_basis/mo_label
+87238c2eabee1bd5809ec3e5d12081cb LiO.ezfio/mo_basis/mo_occ.gz
+fa6c8f6ad8b1640397e780d8bb1f233b LiO.ezfio/mo_basis/mo_symmetry.gz
+86ab60aaf6bd682019491d338a44e5f2 LiO.ezfio/mo_basis/mo_tot_num
+71a965e74e7e1193a2f2e5c93d58ed36 LiO.ezfio/nuclei/nucl_charge.gz
+914d7a452de96c45f30811762dc5e3a5 LiO.ezfio/nuclei/nucl_coord.gz
+b8d55a162b3e0811e1c93a1c6f157817 LiO.ezfio/nuclei/nucl_num
+9104e54c37d062209b247e0132dbb74b LiO.ezfio/output/empty
diff --git a/data/inputs/LiO.out.ezfio.md5 b/data/inputs/LiO.out.ezfio.md5
deleted file mode 100644
index 65f07aed..00000000
--- a/data/inputs/LiO.out.ezfio.md5
+++ /dev/null
@@ -1,20 +0,0 @@
-32cb85a715c7af9d7fd8a4874b0b5fbd LiO.out.ezfio/ao_basis/ao_coef.gz
-ab5d06e136b3eb43fa31eb757367bf6d LiO.out.ezfio/ao_basis/ao_expo.gz
-e0365a08f8e7286d54e5e13aba6ddb0d LiO.out.ezfio/ao_basis/ao_nucl.gz
-c9d2e4f9d10db875d4396ee02bce67cb LiO.out.ezfio/ao_basis/ao_num
-9919814cb51c581b3ed9116a28012be1 LiO.out.ezfio/ao_basis/ao_power.gz
-c191599c42e3b05d5993facf24f828ae LiO.out.ezfio/ao_basis/ao_prim_num.gz
-503018260a2f6fc8557fcf29300fa8bb LiO.out.ezfio/electrons/elec_alpha_num
-d765d41448fe246fcc034b66e2768837 LiO.out.ezfio/electrons/elec_beta_num
-f5bd7009ad7722e6c2b41591fcc3a6df LiO.out.ezfio/ezfio/creation
-7f367b65714301b397509954da600ecf LiO.out.ezfio/ezfio/library
-1503dad4671b81c5fcddddf61af2e62e LiO.out.ezfio/mo_basis/mo_coef.gz
-b26c30776e32e096ad656f766b69e7f5 LiO.out.ezfio/mo_basis/mo_energy.gz
-4b752f0c6bd89811f15963699a6323a0 LiO.out.ezfio/mo_basis/mo_label
-87238c2eabee1bd5809ec3e5d12081cb LiO.out.ezfio/mo_basis/mo_occ.gz
-fa6c8f6ad8b1640397e780d8bb1f233b LiO.out.ezfio/mo_basis/mo_symmetry.gz
-86ab60aaf6bd682019491d338a44e5f2 LiO.out.ezfio/mo_basis/mo_tot_num
-71a965e74e7e1193a2f2e5c93d58ed36 LiO.out.ezfio/nuclei/nucl_charge.gz
-914d7a452de96c45f30811762dc5e3a5 LiO.out.ezfio/nuclei/nucl_coord.gz
-b8d55a162b3e0811e1c93a1c6f157817 LiO.out.ezfio/nuclei/nucl_num
-9104e54c37d062209b247e0132dbb74b LiO.out.ezfio/output/empty
diff --git a/data/inputs/LiOH.md5 b/data/inputs/LiOH.md5
new file mode 100644
index 00000000..479a4640
--- /dev/null
+++ b/data/inputs/LiOH.md5
@@ -0,0 +1,20 @@
+adeef39499f40cd5f807fa0fb5e18f54 LiOH.ezfio/ao_basis/ao_coef.gz
+ec33108bf83c1e853e098c02fb7cc64f LiOH.ezfio/ao_basis/ao_expo.gz
+b536ca68b80a092da08d3718f837f3d5 LiOH.ezfio/ao_basis/ao_nucl.gz
+ea2a34d42beeb57bfa1b3f55ec5280ef LiOH.ezfio/ao_basis/ao_num
+2e640db9701f8572167288fab3c105ba LiOH.ezfio/ao_basis/ao_power.gz
+184badedf468ba6d49a9658046e51dcd LiOH.ezfio/ao_basis/ao_prim_num.gz
+503018260a2f6fc8557fcf29300fa8bb LiOH.ezfio/electrons/elec_alpha_num
+503018260a2f6fc8557fcf29300fa8bb LiOH.ezfio/electrons/elec_beta_num
+f5bd7009ad7722e6c2b41591fcc3a6df LiOH.ezfio/ezfio/creation
+7f367b65714301b397509954da600ecf LiOH.ezfio/ezfio/library
+987247b6ff862129489f2fa8f851fca9 LiOH.ezfio/mo_basis/mo_coef.gz
+8158721e5c18153902c306d25f217db4 LiOH.ezfio/mo_basis/mo_energy.gz
+4b752f0c6bd89811f15963699a6323a0 LiOH.ezfio/mo_basis/mo_label
+5db5c105ec92591956fecd7d2a50166d LiOH.ezfio/mo_basis/mo_occ.gz
+b12b24a89a62990d1918b286ef036caf LiOH.ezfio/mo_basis/mo_symmetry.gz
+6d565b356be2a29b033f88669e83ea32 LiOH.ezfio/mo_basis/mo_tot_num
+38364b78c27a59689a51ee3f5d2e86e0 LiOH.ezfio/nuclei/nucl_charge.gz
+34cdb52a15bf277bbcacf021d542eebf LiOH.ezfio/nuclei/nucl_coord.gz
+fc7192d47339d0d2b75886b578c1b041 LiOH.ezfio/nuclei/nucl_num
+9104e54c37d062209b247e0132dbb74b LiOH.ezfio/output/empty
diff --git a/data/inputs/LiOH.out.ezfio.md5 b/data/inputs/LiOH.out.ezfio.md5
deleted file mode 100644
index a80fb12b..00000000
--- a/data/inputs/LiOH.out.ezfio.md5
+++ /dev/null
@@ -1,20 +0,0 @@
-adeef39499f40cd5f807fa0fb5e18f54 LiOH.out.ezfio/ao_basis/ao_coef.gz
-ec33108bf83c1e853e098c02fb7cc64f LiOH.out.ezfio/ao_basis/ao_expo.gz
-b536ca68b80a092da08d3718f837f3d5 LiOH.out.ezfio/ao_basis/ao_nucl.gz
-ea2a34d42beeb57bfa1b3f55ec5280ef LiOH.out.ezfio/ao_basis/ao_num
-2e640db9701f8572167288fab3c105ba LiOH.out.ezfio/ao_basis/ao_power.gz
-184badedf468ba6d49a9658046e51dcd LiOH.out.ezfio/ao_basis/ao_prim_num.gz
-503018260a2f6fc8557fcf29300fa8bb LiOH.out.ezfio/electrons/elec_alpha_num
-503018260a2f6fc8557fcf29300fa8bb LiOH.out.ezfio/electrons/elec_beta_num
-f5bd7009ad7722e6c2b41591fcc3a6df LiOH.out.ezfio/ezfio/creation
-7f367b65714301b397509954da600ecf LiOH.out.ezfio/ezfio/library
-987247b6ff862129489f2fa8f851fca9 LiOH.out.ezfio/mo_basis/mo_coef.gz
-8158721e5c18153902c306d25f217db4 LiOH.out.ezfio/mo_basis/mo_energy.gz
-4b752f0c6bd89811f15963699a6323a0 LiOH.out.ezfio/mo_basis/mo_label
-5db5c105ec92591956fecd7d2a50166d LiOH.out.ezfio/mo_basis/mo_occ.gz
-b12b24a89a62990d1918b286ef036caf LiOH.out.ezfio/mo_basis/mo_symmetry.gz
-6d565b356be2a29b033f88669e83ea32 LiOH.out.ezfio/mo_basis/mo_tot_num
-38364b78c27a59689a51ee3f5d2e86e0 LiOH.out.ezfio/nuclei/nucl_charge.gz
-34cdb52a15bf277bbcacf021d542eebf LiOH.out.ezfio/nuclei/nucl_coord.gz
-fc7192d47339d0d2b75886b578c1b041 LiOH.out.ezfio/nuclei/nucl_num
-9104e54c37d062209b247e0132dbb74b LiOH.out.ezfio/output/empty
diff --git a/data/inputs/Makefile b/data/inputs/Makefile
index 60a92e72..dab5075f 100644
--- a/data/inputs/Makefile
+++ b/data/inputs/Makefile
@@ -1,10 +1,15 @@
-all_ezfio: $(shell for i in *.out.ezfio.md5 ; do echo $$(basename $$i .md5) ; done)
-all_md5: $(shell for i in *.out.ezfio ; do echo $$i.md5 ; done)
+all_ezfio: $(shell for i in *.md5 ; do echo $${i/md5/ezfio} ; done)
+	@printf '\nCreated EZFIO directories\n'
+
+all_md5: $(shell for i in *.ezfio ; do echo $${i/ezfio/md5} ; done)
+	@printf '\nCreated md5 files\n'
 
 FORCE:
 
-%.ezfio.md5: FORCE
-	archive_ezfio.sh $(basename $@ .md5)
+%.md5: FORCE
+	@archive_ezfio.sh $*.ezfio
+	@printf '.'
 
 %.ezfio: FORCE
-	unarchive_ezfio.sh $@.md5
+	@unarchive_ezfio.sh $*.md5
+	@printf '.'
diff --git a/data/inputs/Mg+.md5 b/data/inputs/Mg+.md5
new file mode 100644
index 00000000..cf051462
--- /dev/null
+++ b/data/inputs/Mg+.md5
@@ -0,0 +1,20 @@
+53494a940c13a1731955f96dd5290aef Mg+.ezfio/ao_basis/ao_coef.gz
+d89d28187f5ceb5ce8e0f280089c83f6 Mg+.ezfio/ao_basis/ao_expo.gz
+d71f23452de40361a68f912826ea9c80 Mg+.ezfio/ao_basis/ao_nucl.gz
+a62103800a061f58b2b696f7c5119e54 Mg+.ezfio/ao_basis/ao_num
+2c8c33be2a5eae6cd1fbf59fac8b0d63 Mg+.ezfio/ao_basis/ao_power.gz
+79f1038975eb3948a1c36a23d97e1940 Mg+.ezfio/ao_basis/ao_prim_num.gz
+503018260a2f6fc8557fcf29300fa8bb Mg+.ezfio/electrons/elec_alpha_num
+d765d41448fe246fcc034b66e2768837 Mg+.ezfio/electrons/elec_beta_num
+87857c936145f31b87ee98aece316575 Mg+.ezfio/ezfio/creation
+7f367b65714301b397509954da600ecf Mg+.ezfio/ezfio/library
+fcc8a493450b027444adc0d42f039f82 Mg+.ezfio/mo_basis/mo_coef.gz
+15dd6df7bd71cfb73e804eb00c048dc4 Mg+.ezfio/mo_basis/mo_energy.gz
+4b752f0c6bd89811f15963699a6323a0 Mg+.ezfio/mo_basis/mo_label
+4160f01de4e27bd67f287db113ca1339 Mg+.ezfio/mo_basis/mo_occ.gz
+e95f99fd18875a82576ea26ee0f08321 Mg+.ezfio/mo_basis/mo_symmetry.gz
+dcb3ca24a097368c672b71dcd834777b Mg+.ezfio/mo_basis/mo_tot_num
+19a55da354e92e0813fe35e9073dfd74 Mg+.ezfio/nuclei/nucl_charge.gz
+34860b930b15b5d59c83e2d76a0bdf40 Mg+.ezfio/nuclei/nucl_coord.gz
+765e1f05dd3fbab8c7ebefaf2f1813e4 Mg+.ezfio/nuclei/nucl_num
+9104e54c37d062209b247e0132dbb74b Mg+.ezfio/output/empty
diff --git a/data/inputs/Mg+.out.ezfio.md5 b/data/inputs/Mg+.out.ezfio.md5
deleted file mode 100644
index 9fb62a00..00000000
--- a/data/inputs/Mg+.out.ezfio.md5
+++ /dev/null
@@ -1,20 +0,0 @@
-53494a940c13a1731955f96dd5290aef Mg+.out.ezfio/ao_basis/ao_coef.gz
-d89d28187f5ceb5ce8e0f280089c83f6 Mg+.out.ezfio/ao_basis/ao_expo.gz
-d71f23452de40361a68f912826ea9c80 Mg+.out.ezfio/ao_basis/ao_nucl.gz
-a62103800a061f58b2b696f7c5119e54 Mg+.out.ezfio/ao_basis/ao_num
-2c8c33be2a5eae6cd1fbf59fac8b0d63 Mg+.out.ezfio/ao_basis/ao_power.gz
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index 00000000..921116ab
--- /dev/null
+++ b/data/inputs/Mg.md5
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index 5541c0c3..00000000
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index 00000000..eab2d13f
--- /dev/null
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index f18a311a..00000000
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index 8bdb12d1..00000000
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index 00000000..bc6a41f2
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index 21039308..00000000
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index 00000000..accf4892
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index 8ab54fff..00000000
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new file mode 100644
index 00000000..9b86b2ae
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new file mode 100644
index 00000000..be172eb6
--- /dev/null
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index dbfd1978..00000000
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index 010954e7..00000000
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diff --git a/data/inputs/SiH3.md5 b/data/inputs/SiH3.md5
new file mode 100644
index 00000000..92c71270
--- /dev/null
+++ b/data/inputs/SiH3.md5
@@ -0,0 +1,20 @@
+738b323ec13103b769b05e2b1a579e39 SiH3.ezfio/ao_basis/ao_coef.gz
+0a60b1c745a4b06e9cdcdba9827987ff SiH3.ezfio/ao_basis/ao_expo.gz
+125e7a230a584768e81d82882c6312b8 SiH3.ezfio/ao_basis/ao_nucl.gz
+3684cba18cb251696e3efbe2a411ff51 SiH3.ezfio/ao_basis/ao_num
+1ab2bd6c568b1f5d1ed577f01676b642 SiH3.ezfio/ao_basis/ao_power.gz
+3b559b5a0dc8f82803afc6f2cdf5e24e SiH3.ezfio/ao_basis/ao_prim_num.gz
+6ddd54f604d3a6c6e28eebd0b6e08ddc SiH3.ezfio/electrons/elec_alpha_num
+6156a0908e61aaf7a450978fcd37322d SiH3.ezfio/electrons/elec_beta_num
+19605eeeea691b1c3c98095f423e43fe SiH3.ezfio/ezfio/creation
+7f367b65714301b397509954da600ecf SiH3.ezfio/ezfio/library
+19d7aaae756e86301eae8ca4a7da9ee0 SiH3.ezfio/mo_basis/mo_coef.gz
+171c9c23bb9fc6509b9b65e560839414 SiH3.ezfio/mo_basis/mo_energy.gz
+4b752f0c6bd89811f15963699a6323a0 SiH3.ezfio/mo_basis/mo_label
+2e9d1e9ce06ca1c057ec1a1817da910b SiH3.ezfio/mo_basis/mo_occ.gz
+debc29699b977eced4a33e68bbae1512 SiH3.ezfio/mo_basis/mo_symmetry.gz
+6d565b356be2a29b033f88669e83ea32 SiH3.ezfio/mo_basis/mo_tot_num
+d2defa62278b5cdc45ee5af564065e57 SiH3.ezfio/nuclei/nucl_charge.gz
+1313a5604097abd5bcd4f96e0da89c9f SiH3.ezfio/nuclei/nucl_coord.gz
+a5ae057cdae95f3930403204a9c9cbe2 SiH3.ezfio/nuclei/nucl_num
+9104e54c37d062209b247e0132dbb74b SiH3.ezfio/output/empty
diff --git a/data/inputs/SiH3.out.ezfio.md5 b/data/inputs/SiH3.out.ezfio.md5
deleted file mode 100644
index bd922d98..00000000
--- a/data/inputs/SiH3.out.ezfio.md5
+++ /dev/null
@@ -1,20 +0,0 @@
-738b323ec13103b769b05e2b1a579e39 SiH3.out.ezfio/ao_basis/ao_coef.gz
-0a60b1c745a4b06e9cdcdba9827987ff SiH3.out.ezfio/ao_basis/ao_expo.gz
-125e7a230a584768e81d82882c6312b8 SiH3.out.ezfio/ao_basis/ao_nucl.gz
-3684cba18cb251696e3efbe2a411ff51 SiH3.out.ezfio/ao_basis/ao_num
-1ab2bd6c568b1f5d1ed577f01676b642 SiH3.out.ezfio/ao_basis/ao_power.gz
-3b559b5a0dc8f82803afc6f2cdf5e24e SiH3.out.ezfio/ao_basis/ao_prim_num.gz
-6ddd54f604d3a6c6e28eebd0b6e08ddc SiH3.out.ezfio/electrons/elec_alpha_num
-6156a0908e61aaf7a450978fcd37322d SiH3.out.ezfio/electrons/elec_beta_num
-19605eeeea691b1c3c98095f423e43fe SiH3.out.ezfio/ezfio/creation
-7f367b65714301b397509954da600ecf SiH3.out.ezfio/ezfio/library
-19d7aaae756e86301eae8ca4a7da9ee0 SiH3.out.ezfio/mo_basis/mo_coef.gz
-171c9c23bb9fc6509b9b65e560839414 SiH3.out.ezfio/mo_basis/mo_energy.gz
-4b752f0c6bd89811f15963699a6323a0 SiH3.out.ezfio/mo_basis/mo_label
-2e9d1e9ce06ca1c057ec1a1817da910b SiH3.out.ezfio/mo_basis/mo_occ.gz
-debc29699b977eced4a33e68bbae1512 SiH3.out.ezfio/mo_basis/mo_symmetry.gz
-6d565b356be2a29b033f88669e83ea32 SiH3.out.ezfio/mo_basis/mo_tot_num
-d2defa62278b5cdc45ee5af564065e57 SiH3.out.ezfio/nuclei/nucl_charge.gz
-1313a5604097abd5bcd4f96e0da89c9f SiH3.out.ezfio/nuclei/nucl_coord.gz
-a5ae057cdae95f3930403204a9c9cbe2 SiH3.out.ezfio/nuclei/nucl_num
-9104e54c37d062209b247e0132dbb74b SiH3.out.ezfio/output/empty
diff --git a/data/inputs/SiH4+.md5 b/data/inputs/SiH4+.md5
new file mode 100644
index 00000000..d58f9cf8
--- /dev/null
+++ b/data/inputs/SiH4+.md5
@@ -0,0 +1,20 @@
+c3a0f9fe34db497d97a93460aa60cf16 SiH4+.ezfio/ao_basis/ao_coef.gz
+1cc04b9fef4e4ef091bf0dc15bce2fc4 SiH4+.ezfio/ao_basis/ao_expo.gz
+7e8870594284ef9ee2671b94d85885ab SiH4+.ezfio/ao_basis/ao_nucl.gz
+5167de7f84f7353565204fecdaae7500 SiH4+.ezfio/ao_basis/ao_num
+2359dec53fe6497ad850adbc076e3c6d SiH4+.ezfio/ao_basis/ao_power.gz
+7ed333d153e1fab0db59bb7783019bc7 SiH4+.ezfio/ao_basis/ao_prim_num.gz
+6ddd54f604d3a6c6e28eebd0b6e08ddc SiH4+.ezfio/electrons/elec_alpha_num
+6156a0908e61aaf7a450978fcd37322d SiH4+.ezfio/electrons/elec_beta_num
+19605eeeea691b1c3c98095f423e43fe SiH4+.ezfio/ezfio/creation
+7f367b65714301b397509954da600ecf SiH4+.ezfio/ezfio/library
+58185a945ece5b0a703e16a4104051dd SiH4+.ezfio/mo_basis/mo_coef.gz
+2fb0527b935c0a205e08d48f49f27a0c SiH4+.ezfio/mo_basis/mo_energy.gz
+4b752f0c6bd89811f15963699a6323a0 SiH4+.ezfio/mo_basis/mo_label
+54c3de52a69c1299c83e785689eb8a5b SiH4+.ezfio/mo_basis/mo_occ.gz
+38a543d478661fabe8407e9ad08ab587 SiH4+.ezfio/mo_basis/mo_symmetry.gz
+2d176e3fd2a2bc8ed352f827d87ded6b SiH4+.ezfio/mo_basis/mo_tot_num
+1c5f01d548ccbe4c2b799629bf869edb SiH4+.ezfio/nuclei/nucl_charge.gz
+0ea5306922b55f95fe383138fac53796 SiH4+.ezfio/nuclei/nucl_coord.gz
+d765d41448fe246fcc034b66e2768837 SiH4+.ezfio/nuclei/nucl_num
+9104e54c37d062209b247e0132dbb74b SiH4+.ezfio/output/empty
diff --git a/data/inputs/SiH4+.out.ezfio.md5 b/data/inputs/SiH4+.out.ezfio.md5
deleted file mode 100644
index 3144e25f..00000000
--- a/data/inputs/SiH4+.out.ezfio.md5
+++ /dev/null
@@ -1,20 +0,0 @@
-c3a0f9fe34db497d97a93460aa60cf16 SiH4+.out.ezfio/ao_basis/ao_coef.gz
-1cc04b9fef4e4ef091bf0dc15bce2fc4 SiH4+.out.ezfio/ao_basis/ao_expo.gz
-7e8870594284ef9ee2671b94d85885ab SiH4+.out.ezfio/ao_basis/ao_nucl.gz
-5167de7f84f7353565204fecdaae7500 SiH4+.out.ezfio/ao_basis/ao_num
-2359dec53fe6497ad850adbc076e3c6d SiH4+.out.ezfio/ao_basis/ao_power.gz
-7ed333d153e1fab0db59bb7783019bc7 SiH4+.out.ezfio/ao_basis/ao_prim_num.gz
-6ddd54f604d3a6c6e28eebd0b6e08ddc SiH4+.out.ezfio/electrons/elec_alpha_num
-6156a0908e61aaf7a450978fcd37322d SiH4+.out.ezfio/electrons/elec_beta_num
-19605eeeea691b1c3c98095f423e43fe SiH4+.out.ezfio/ezfio/creation
-7f367b65714301b397509954da600ecf SiH4+.out.ezfio/ezfio/library
-58185a945ece5b0a703e16a4104051dd SiH4+.out.ezfio/mo_basis/mo_coef.gz
-2fb0527b935c0a205e08d48f49f27a0c SiH4+.out.ezfio/mo_basis/mo_energy.gz
-4b752f0c6bd89811f15963699a6323a0 SiH4+.out.ezfio/mo_basis/mo_label
-54c3de52a69c1299c83e785689eb8a5b SiH4+.out.ezfio/mo_basis/mo_occ.gz
-38a543d478661fabe8407e9ad08ab587 SiH4+.out.ezfio/mo_basis/mo_symmetry.gz
-2d176e3fd2a2bc8ed352f827d87ded6b SiH4+.out.ezfio/mo_basis/mo_tot_num
-1c5f01d548ccbe4c2b799629bf869edb SiH4+.out.ezfio/nuclei/nucl_charge.gz
-0ea5306922b55f95fe383138fac53796 SiH4+.out.ezfio/nuclei/nucl_coord.gz
-d765d41448fe246fcc034b66e2768837 SiH4+.out.ezfio/nuclei/nucl_num
-9104e54c37d062209b247e0132dbb74b SiH4+.out.ezfio/output/empty
diff --git a/data/inputs/SiH4.md5 b/data/inputs/SiH4.md5
new file mode 100644
index 00000000..d1db626b
--- /dev/null
+++ b/data/inputs/SiH4.md5
@@ -0,0 +1,20 @@
+18a5c3e492e7bc2c2ee3bcdb2eb3d31d SiH4.ezfio/ao_basis/ao_coef.gz
+0cf1c46e30204bd8357663254461c549 SiH4.ezfio/ao_basis/ao_expo.gz
+94ac746ca767189513f8ee0e40781740 SiH4.ezfio/ao_basis/ao_nucl.gz
+5167de7f84f7353565204fecdaae7500 SiH4.ezfio/ao_basis/ao_num
+5294ecd88e94ddd6caf8b14a01631256 SiH4.ezfio/ao_basis/ao_power.gz
+81f38add6ebeb4b29fcf343fe61c0097 SiH4.ezfio/ao_basis/ao_prim_num.gz
+6ddd54f604d3a6c6e28eebd0b6e08ddc SiH4.ezfio/electrons/elec_alpha_num
+6ddd54f604d3a6c6e28eebd0b6e08ddc SiH4.ezfio/electrons/elec_beta_num
+19605eeeea691b1c3c98095f423e43fe SiH4.ezfio/ezfio/creation
+7f367b65714301b397509954da600ecf SiH4.ezfio/ezfio/library
+f6cf74bbcf2beeedfa288cd447918a65 SiH4.ezfio/mo_basis/mo_coef.gz
+c55b44de63d902b5f67556363c2158c9 SiH4.ezfio/mo_basis/mo_energy.gz
+4b752f0c6bd89811f15963699a6323a0 SiH4.ezfio/mo_basis/mo_label
+f66e2a2ff3f4b715432761f3eeca33ab SiH4.ezfio/mo_basis/mo_occ.gz
+103ae80d3601283bca537605657b7332 SiH4.ezfio/mo_basis/mo_symmetry.gz
+2d176e3fd2a2bc8ed352f827d87ded6b SiH4.ezfio/mo_basis/mo_tot_num
+7ff26f86b35901544458f2c2b0ee5861 SiH4.ezfio/nuclei/nucl_charge.gz
+86fd407e544cc20b8039e4448290489a SiH4.ezfio/nuclei/nucl_coord.gz
+d765d41448fe246fcc034b66e2768837 SiH4.ezfio/nuclei/nucl_num
+9104e54c37d062209b247e0132dbb74b SiH4.ezfio/output/empty
diff --git a/data/inputs/SiH4.out.ezfio.md5 b/data/inputs/SiH4.out.ezfio.md5
deleted file mode 100644
index 1a027eb0..00000000
--- a/data/inputs/SiH4.out.ezfio.md5
+++ /dev/null
@@ -1,20 +0,0 @@
-18a5c3e492e7bc2c2ee3bcdb2eb3d31d SiH4.out.ezfio/ao_basis/ao_coef.gz
-0cf1c46e30204bd8357663254461c549 SiH4.out.ezfio/ao_basis/ao_expo.gz
-94ac746ca767189513f8ee0e40781740 SiH4.out.ezfio/ao_basis/ao_nucl.gz
-5167de7f84f7353565204fecdaae7500 SiH4.out.ezfio/ao_basis/ao_num
-5294ecd88e94ddd6caf8b14a01631256 SiH4.out.ezfio/ao_basis/ao_power.gz
-81f38add6ebeb4b29fcf343fe61c0097 SiH4.out.ezfio/ao_basis/ao_prim_num.gz
-6ddd54f604d3a6c6e28eebd0b6e08ddc SiH4.out.ezfio/electrons/elec_alpha_num
-6ddd54f604d3a6c6e28eebd0b6e08ddc SiH4.out.ezfio/electrons/elec_beta_num
-19605eeeea691b1c3c98095f423e43fe SiH4.out.ezfio/ezfio/creation
-7f367b65714301b397509954da600ecf SiH4.out.ezfio/ezfio/library
-f6cf74bbcf2beeedfa288cd447918a65 SiH4.out.ezfio/mo_basis/mo_coef.gz
-c55b44de63d902b5f67556363c2158c9 SiH4.out.ezfio/mo_basis/mo_energy.gz
-4b752f0c6bd89811f15963699a6323a0 SiH4.out.ezfio/mo_basis/mo_label
-f66e2a2ff3f4b715432761f3eeca33ab SiH4.out.ezfio/mo_basis/mo_occ.gz
-103ae80d3601283bca537605657b7332 SiH4.out.ezfio/mo_basis/mo_symmetry.gz
-2d176e3fd2a2bc8ed352f827d87ded6b SiH4.out.ezfio/mo_basis/mo_tot_num
-7ff26f86b35901544458f2c2b0ee5861 SiH4.out.ezfio/nuclei/nucl_charge.gz
-86fd407e544cc20b8039e4448290489a SiH4.out.ezfio/nuclei/nucl_coord.gz
-d765d41448fe246fcc034b66e2768837 SiH4.out.ezfio/nuclei/nucl_num
-9104e54c37d062209b247e0132dbb74b SiH4.out.ezfio/output/empty
diff --git a/data/inputs/SiS.md5 b/data/inputs/SiS.md5
new file mode 100644
index 00000000..671f5096
--- /dev/null
+++ b/data/inputs/SiS.md5
@@ -0,0 +1,20 @@
+3ea0fc5ee31e702e023ca3fef8830f9e SiS.ezfio/ao_basis/ao_coef.gz
+718cf3af9d533eda1ab05eb60a9cfee6 SiS.ezfio/ao_basis/ao_expo.gz
+fbd805d46e90c476e7a1101e6bf2ac97 SiS.ezfio/ao_basis/ao_nucl.gz
+2d176e3fd2a2bc8ed352f827d87ded6b SiS.ezfio/ao_basis/ao_num
+3786995f116ceacafa42bbdf8b250915 SiS.ezfio/ao_basis/ao_power.gz
+1f01cc113cc8dc84b57e6e0a832a09ec SiS.ezfio/ao_basis/ao_prim_num.gz
+8d835c17bb93dc4b67ed4ec1d7197ffa SiS.ezfio/electrons/elec_alpha_num
+8d835c17bb93dc4b67ed4ec1d7197ffa SiS.ezfio/electrons/elec_beta_num
+759952a8dbdf49f710ecb600f0b46480 SiS.ezfio/ezfio/creation
+7f367b65714301b397509954da600ecf SiS.ezfio/ezfio/library
+5f1772e2d543164e1791784c0f147e56 SiS.ezfio/mo_basis/mo_coef.gz
+8f12f9acd405bd264949f501936aac77 SiS.ezfio/mo_basis/mo_energy.gz
+4b752f0c6bd89811f15963699a6323a0 SiS.ezfio/mo_basis/mo_label
+ed7024d86d47891e32269bd863afb675 SiS.ezfio/mo_basis/mo_occ.gz
+12f88a211ece4bf16a111dbeeedf3799 SiS.ezfio/mo_basis/mo_symmetry.gz
+3e24e6b8b60686ba6ce4cb31d06228c3 SiS.ezfio/mo_basis/mo_tot_num
+ee754d6ab65371535a7f47d090244ae4 SiS.ezfio/nuclei/nucl_charge.gz
+ce372279746ec5377aa1a2e1ac7580d6 SiS.ezfio/nuclei/nucl_coord.gz
+b8d55a162b3e0811e1c93a1c6f157817 SiS.ezfio/nuclei/nucl_num
+9104e54c37d062209b247e0132dbb74b SiS.ezfio/output/empty
diff --git a/data/inputs/SiS.out.ezfio.md5 b/data/inputs/SiS.out.ezfio.md5
deleted file mode 100644
index 8ef7fbbf..00000000
--- a/data/inputs/SiS.out.ezfio.md5
+++ /dev/null
@@ -1,20 +0,0 @@
-3ea0fc5ee31e702e023ca3fef8830f9e SiS.out.ezfio/ao_basis/ao_coef.gz
-718cf3af9d533eda1ab05eb60a9cfee6 SiS.out.ezfio/ao_basis/ao_expo.gz
-fbd805d46e90c476e7a1101e6bf2ac97 SiS.out.ezfio/ao_basis/ao_nucl.gz
-2d176e3fd2a2bc8ed352f827d87ded6b SiS.out.ezfio/ao_basis/ao_num
-3786995f116ceacafa42bbdf8b250915 SiS.out.ezfio/ao_basis/ao_power.gz
-1f01cc113cc8dc84b57e6e0a832a09ec SiS.out.ezfio/ao_basis/ao_prim_num.gz
-8d835c17bb93dc4b67ed4ec1d7197ffa SiS.out.ezfio/electrons/elec_alpha_num
-8d835c17bb93dc4b67ed4ec1d7197ffa SiS.out.ezfio/electrons/elec_beta_num
-759952a8dbdf49f710ecb600f0b46480 SiS.out.ezfio/ezfio/creation
-7f367b65714301b397509954da600ecf SiS.out.ezfio/ezfio/library
-5f1772e2d543164e1791784c0f147e56 SiS.out.ezfio/mo_basis/mo_coef.gz
-8f12f9acd405bd264949f501936aac77 SiS.out.ezfio/mo_basis/mo_energy.gz
-4b752f0c6bd89811f15963699a6323a0 SiS.out.ezfio/mo_basis/mo_label
-ed7024d86d47891e32269bd863afb675 SiS.out.ezfio/mo_basis/mo_occ.gz
-12f88a211ece4bf16a111dbeeedf3799 SiS.out.ezfio/mo_basis/mo_symmetry.gz
-3e24e6b8b60686ba6ce4cb31d06228c3 SiS.out.ezfio/mo_basis/mo_tot_num
-ee754d6ab65371535a7f47d090244ae4 SiS.out.ezfio/nuclei/nucl_charge.gz
-ce372279746ec5377aa1a2e1ac7580d6 SiS.out.ezfio/nuclei/nucl_coord.gz
-b8d55a162b3e0811e1c93a1c6f157817 SiS.out.ezfio/nuclei/nucl_num
-9104e54c37d062209b247e0132dbb74b SiS.out.ezfio/output/empty
diff --git a/scripts/archive_ezfio.sh b/scripts/archive_ezfio.sh
index 3f28c311..551a8c78 100755
--- a/scripts/archive_ezfio.sh
+++ b/scripts/archive_ezfio.sh
@@ -59,7 +59,8 @@ EOF
 ))
 cd $OLDPWD
 
-rm -f ${EZFIO_FILE}.md5
+MD5_FILE=$(basename ${EZFIO_FILE} .ezfio).md5
+rm -f ${MD5_FILE}
 for FILE in ${FILES[@]}
 do
   FILE=${EZFIO_FILE}/${FILE}
@@ -68,10 +69,10 @@ do
   then
     if ! archive $FILE $MD5
     then
-      rm ${EZFIO_FILE}.md5
+      rm ${MD5_FILE}
       exit 1
     fi
-    echo $MD5 $FILE >> ${EZFIO_FILE}.md5
+    echo $MD5 $FILE >> ${MD5_FILE}
   fi
 done
 
diff --git a/scripts/create_module.sh b/scripts/create_module.sh
index f1151b41..cc61e123 100755
--- a/scripts/create_module.sh
+++ b/scripts/create_module.sh
@@ -134,3 +134,19 @@ echo ${ALL_MODULES} > ${QPACKAGE_ROOT}/src/NEEDED_MODULES
 debug "Updated NEEDED_MODULES"
 
 
+# Create tests directory
+mkdir tests
+if [[ ! -d tests ]]
+then
+  fail "tests directory was not created"
+fi
+
+cd tests || fail "Unable to enter into tests directory"
+${QPACKAGE_ROOT}/scripts/create_tests_Makefile.sh
+cd ..
+if [[ ! -f tests/Makefile ]]
+then
+  fail "tests/Makefile was not created"
+fi
+
+