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Merge branch 'master' of github.com:LCPQ/quantum_package

Browse Source 
Conflicts:
	src/Utils/README.rst
This commit is contained in:
Anthony Scemama 2014-04-15 10:45:05 +02:00
commit e1ed65a1a6
242 changed files with 95320 additions and 1799 deletions
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2
data/Makefile
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@ -3,4 +3,4 @@ all: inputs
FORCE: FORCE:
inputs: FORCE inputs: FORCE
$(MAKE) -C inputs cd inputs ; $(MAKE) all_ezfio

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data/README.rst
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@ -15,14 +15,4 @@ To avoid tracking large binary files with git, only the MD5 digests of the files
present in the directory are tracked. Input EZFIO files should be archived using the present in the directory are tracked. Input EZFIO files should be archived using the
``archive_ezfio.sh`` script. The name of the archive will be the md5 digest. ``archive_ezfio.sh`` script. The name of the archive will be the md5 digest.
The corresponding files are loaded by running:: The new files are automatically downloaded if not present in the ``cache`` directory.
$ make pull
And the new files are uploaded with::
$ make push
All previously downloaded files are stored in the ``cache`` directory.

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data/inputs/Al+.md5
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@ -6,15 +6,12 @@ a62103800a061f58b2b696f7c5119e54 Al+.ezfio/ao_basis/ao_num
ea33607dca68f44c74b4060a7eeff95f Al+.ezfio/ao_basis/ao_prim_num.gz ea33607dca68f44c74b4060a7eeff95f Al+.ezfio/ao_basis/ao_prim_num.gz
503018260a2f6fc8557fcf29300fa8bb Al+.ezfio/electrons/elec_alpha_num 503018260a2f6fc8557fcf29300fa8bb Al+.ezfio/electrons/elec_alpha_num
503018260a2f6fc8557fcf29300fa8bb Al+.ezfio/electrons/elec_beta_num 503018260a2f6fc8557fcf29300fa8bb Al+.ezfio/electrons/elec_beta_num
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23f6643104f2206a9e692fecc16d1fdf Al+.ezfio/mo_basis/mo_energy.gz
4b752f0c6bd89811f15963699a6323a0 Al+.ezfio/mo_basis/mo_label 4b752f0c6bd89811f15963699a6323a0 Al+.ezfio/mo_basis/mo_label
b947b4b19c1a6fa724d465545f17cb20 Al+.ezfio/mo_basis/mo_occ.gz
0b99523d4e44508cf890355dae0d09c8 Al+.ezfio/mo_basis/mo_symmetry.gz
dcb3ca24a097368c672b71dcd834777b Al+.ezfio/mo_basis/mo_tot_num dcb3ca24a097368c672b71dcd834777b Al+.ezfio/mo_basis/mo_tot_num
0ce1b7570cd7f051ba332295d37740f8 Al+.ezfio/nuclei/nucl_charge.gz 0ce1b7570cd7f051ba332295d37740f8 Al+.ezfio/nuclei/nucl_charge.gz
3316d1f857fcbd7039fdf2f4f6c1f968 Al+.ezfio/nuclei/nucl_coord.gz 3316d1f857fcbd7039fdf2f4f6c1f968 Al+.ezfio/nuclei/nucl_coord.gz
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765e1f05dd3fbab8c7ebefaf2f1813e4 Al+.ezfio/nuclei/nucl_num 765e1f05dd3fbab8c7ebefaf2f1813e4 Al+.ezfio/nuclei/nucl_num
9104e54c37d062209b247e0132dbb74b Al+.ezfio/output/empty

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data/inputs/Al.md5
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@ -6,15 +6,12 @@ a62103800a061f58b2b696f7c5119e54 Al.ezfio/ao_basis/ao_num
d5e7ff32e3ac9f00c9486c6e7d2bff90 Al.ezfio/ao_basis/ao_prim_num.gz d5e7ff32e3ac9f00c9486c6e7d2bff90 Al.ezfio/ao_basis/ao_prim_num.gz
4e94260b47ac90ce146cf693b6ea796f Al.ezfio/electrons/elec_alpha_num 4e94260b47ac90ce146cf693b6ea796f Al.ezfio/electrons/elec_alpha_num
503018260a2f6fc8557fcf29300fa8bb Al.ezfio/electrons/elec_beta_num 503018260a2f6fc8557fcf29300fa8bb Al.ezfio/electrons/elec_beta_num
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69f1046d6169328fa0fe752b9b49d8e3 Al.ezfio/mo_basis/mo_coef.gz 69f1046d6169328fa0fe752b9b49d8e3 Al.ezfio/mo_basis/mo_coef.gz
9c12e0ef723ccad3562fea5c3650449a Al.ezfio/mo_basis/mo_energy.gz
4b752f0c6bd89811f15963699a6323a0 Al.ezfio/mo_basis/mo_label 4b752f0c6bd89811f15963699a6323a0 Al.ezfio/mo_basis/mo_label
57b079098401b16dc65d50f245739db0 Al.ezfio/mo_basis/mo_occ.gz
d10413c320efe15d424a9c97577f7437 Al.ezfio/mo_basis/mo_symmetry.gz
dcb3ca24a097368c672b71dcd834777b Al.ezfio/mo_basis/mo_tot_num dcb3ca24a097368c672b71dcd834777b Al.ezfio/mo_basis/mo_tot_num
f720bec5832863a8b5b9cfdd02795b71 Al.ezfio/nuclei/nucl_charge.gz f720bec5832863a8b5b9cfdd02795b71 Al.ezfio/nuclei/nucl_charge.gz
6a117982fbbeb4b93874797cdbf738c1 Al.ezfio/nuclei/nucl_coord.gz 6a117982fbbeb4b93874797cdbf738c1 Al.ezfio/nuclei/nucl_coord.gz
237757d75f155a6cee2250cf859cbaed Al.ezfio/nuclei/nucl_label.gz
765e1f05dd3fbab8c7ebefaf2f1813e4 Al.ezfio/nuclei/nucl_num 765e1f05dd3fbab8c7ebefaf2f1813e4 Al.ezfio/nuclei/nucl_num
9104e54c37d062209b247e0132dbb74b Al.ezfio/output/empty

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data/inputs/AlCl.md5
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@ -6,15 +6,12 @@
867d90cf47891dc0416e193952307dde AlCl.ezfio/ao_basis/ao_prim_num.gz 867d90cf47891dc0416e193952307dde AlCl.ezfio/ao_basis/ao_prim_num.gz
8d835c17bb93dc4b67ed4ec1d7197ffa AlCl.ezfio/electrons/elec_alpha_num 8d835c17bb93dc4b67ed4ec1d7197ffa AlCl.ezfio/electrons/elec_alpha_num
8d835c17bb93dc4b67ed4ec1d7197ffa AlCl.ezfio/electrons/elec_beta_num 8d835c17bb93dc4b67ed4ec1d7197ffa AlCl.ezfio/electrons/elec_beta_num
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7f367b65714301b397509954da600ecf AlCl.ezfio/ezfio/library 0d1accd2a236936ac0a32886cfdedd52 AlCl.ezfio/ezfio/library
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data/inputs/AlH.md5
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@ -6,15 +6,12 @@ f3a03d7cee2d34fa7b2e164c52323c27 AlH.ezfio/ao_basis/ao_power.gz
06f5ee68fe9c8b9bb41a021f335cb9d9 AlH.ezfio/ao_basis/ao_prim_num.gz 06f5ee68fe9c8b9bb41a021f335cb9d9 AlH.ezfio/ao_basis/ao_prim_num.gz
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4e94260b47ac90ce146cf693b6ea796f AlH.ezfio/electrons/elec_beta_num 4e94260b47ac90ce146cf693b6ea796f AlH.ezfio/electrons/elec_beta_num
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9104e54c37d062209b247e0132dbb74b AlH.ezfio/output/empty

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data/inputs/AlH2.md5
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@ -6,15 +6,12 @@ bb4c604c6385245d5771e01a74605bd9 AlH2.ezfio/ao_basis/ao_power.gz
5edb8dd9fd5e3a43b30fe08044af641f AlH2.ezfio/ao_basis/ao_prim_num.gz 5edb8dd9fd5e3a43b30fe08044af641f AlH2.ezfio/ao_basis/ao_prim_num.gz
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data/inputs/AlH3.md5
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@ -6,15 +6,12 @@
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data/inputs/B+.md5
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