From 550547e54b238f2c1e0b73b8116df34d132bb06c Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Mon, 7 Apr 2014 00:39:18 +0200 Subject: [PATCH] Added checked inputs for tests. --- data/inputs/Al+.out.ezfio.md5 | 20 ++++++++++++++++++++ data/inputs/Al.out.ezfio.md5 | 20 ++++++++++++++++++++ data/inputs/AlCl.out.ezfio.md5 | 20 ++++++++++++++++++++ data/inputs/AlH.out.ezfio.md5 | 20 ++++++++++++++++++++ data/inputs/AlH2.out.ezfio.md5 | 20 ++++++++++++++++++++ data/inputs/AlH3.out.ezfio.md5 | 20 ++++++++++++++++++++ data/inputs/B+.out.ezfio.md5 | 20 ++++++++++++++++++++ data/inputs/B.out.ezfio.md5 | 20 ++++++++++++++++++++ data/inputs/BCl.out.ezfio.md5 | 20 ++++++++++++++++++++ data/inputs/BH.out.ezfio.md5 | 20 ++++++++++++++++++++ data/inputs/BH2.out.ezfio.md5 | 20 ++++++++++++++++++++ data/inputs/BH3.out.ezfio.md5 | 20 ++++++++++++++++++++ data/inputs/BO.out.ezfio.md5 | 20 ++++++++++++++++++++ data/inputs/BS.out.ezfio.md5 | 20 ++++++++++++++++++++ data/inputs/Be+.out.ezfio.md5 | 20 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+++ b/data/inputs/SiH4.out.ezfio.md5 @@ -0,0 +1,20 @@ +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.out.ezfio.md5 b/data/inputs/SiS.out.ezfio.md5 new file mode 100644 index 00000000..8ef7fbbf --- /dev/null +++ b/data/inputs/SiS.out.ezfio.md5 @@ -0,0 +1,20 @@ +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 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SiS.out.ezfio/output/empty diff --git a/scripts/create_Makefile.sh b/scripts/create_Makefile.sh index 20fafac6..07139853 100755 --- a/scripts/create_Makefile.sh +++ b/scripts/create_Makefile.sh @@ -2,7 +2,7 @@ # # usage: # create_Makefile.sh MOs AOs Electrons -# Creates the Makefile . This command is supposed to be run in a +# Creates the Makefile. This command is supposed to be run in a # module directory. # Thu Apr 3 01:44:41 CEST 2014 diff --git a/src/Output/README.rst b/src/Output/README.rst index 289754d3..c0d974f5 100644 --- a/src/Output/README.rst +++ b/src/Output/README.rst @@ -8,3 +8,5 @@ Output Module + + diff --git a/src/Utils/README.rst b/src/Utils/README.rst index d3dc4898..43d12161 100644 --- a/src/Utils/README.rst +++ b/src/Utils/README.rst @@ -22,3 +22,5 @@ Needed Modules + +