Malte Schüler
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251e3c16f3
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added 'corr' flag to tests of converter
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2019-07-01 11:29:00 +02:00 |
|
Malte Schüler
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e9fd33dffb
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plovasp: vasp_converter can now deal with H(k) and uncorrelated shells. Removed correleated shells and irrep from H(k) header.
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2019-07-01 10:51:33 +02:00 |
|
Malte Schüler
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3666518bdf
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added corr flag to vasp_converter
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2019-06-28 15:14:12 +02:00 |
|
Malte Schüler
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1dd7552529
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plovasp: added documentation and tests
|
2019-06-28 14:47:15 +02:00 |
|
Malte Schüler
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29cfe8f711
|
plovasp: documentation and cleaning
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2019-06-27 16:26:22 +02:00 |
|
Malte Schüler
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96a6891f64
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plovasp: first working version of H(k) and complement
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2019-06-27 15:21:07 +02:00 |
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Malte Schüler
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90de1f3ab6
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plovasp: added new input flags. Implemented band selection. Finished implementing corr.
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2019-06-27 09:05:04 +02:00 |
|
Manuel
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f0f998616e
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wien2k_converter: read up or dn pmat and oubwin file if SO=1
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2019-06-26 14:19:18 -04:00 |
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Manuel
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7946e548a2
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Fix SO/SP in reading pmat and oubwin files
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2019-06-14 11:18:58 -04:00 |
|
Manuel
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5bb1d34459
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SO/SP error in reading pmat and oubwin files
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2019-06-14 11:08:12 -04:00 |
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aichhorn
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10e0143413
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make total_density in calc_mu a real number
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2019-06-13 16:06:00 +02:00 |
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aichhorn
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ba47c6a206
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remove some bugs in the SrVO3 tutorial
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2019-06-11 17:41:43 +02:00 |
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aichhorn
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d70b74831a
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Merge branch 'unstable' of https://github.com/TRIQS/dft_tools into unstable
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2019-06-11 17:22:50 +02:00 |
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aichhorn
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06273aff93
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remove old reference to path_to_triqs from install.rst
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2019-06-11 17:21:51 +02:00 |
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Nils Wentzell
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555084f149
|
Update links in README.md
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2019-06-11 17:19:54 +02:00 |
|
Nils Wentzell
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fdc34c4d06
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Update links in README.md
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2019-06-11 17:19:27 +02:00 |
|
Manuel
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64d9215dd0
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Bring install.rst in line with other applications
|
2019-05-16 18:20:18 -04:00 |
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Manuel Zingl
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2fea75133b
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Merge pull request #114 from egcpvanloon/patch-1
Update install.rst: add missing cmake command
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2019-05-16 18:13:36 -04:00 |
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egcpvanloon
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ac33d05faf
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Update install.rst: add missing cmake command
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2019-05-06 14:28:29 +02:00 |
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Dylan Simon
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876f1a27f2
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[jenkins] Rename docker repo to packaging
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2019-04-29 14:39:39 -04:00 |
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Nils Wentzell
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ff6ff34be8
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[doc] Install doc files to share/doc/triqs_dft_tools
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2019-04-26 15:08:57 -04:00 |
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Dylan Simon
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883111d3a9
|
[jenkins] update submodule name in docker check
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2019-04-26 14:34:54 -04:00 |
|
Nils Wentzell
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31d6199c90
|
[doc] Fix github logo
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2019-04-26 14:34:20 -04:00 |
|
Nils Wentzell
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a1ecfd883f
|
[cmake] Prepare packaging for 2.1.0 release
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2019-04-26 14:25:58 -04:00 |
|
Nils Wentzell
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816bdcb02d
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Bump cpp2py version requirement
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2019-04-16 17:04:27 -04:00 |
|
Nils Wentzell
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4f5fb4670b
|
[doc] Update index.rst page
|
2019-04-16 17:03:23 -04:00 |
|
Manuel
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2fb39e7bf2
|
[doc] ChangeLog update
|
2019-04-16 16:38:17 -04:00 |
|
Manuel
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b516978606
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[doc] Update ChangeLog
|
2019-04-16 16:31:14 -04:00 |
|
Nils Wentzell
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800ef7c0b4
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Prepare top-level CMakeLists.txt for triqs@2.1 compatible release
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2019-04-16 11:09:27 -04:00 |
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Dylan Simon
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203783ceba
|
[jenkins] try a more robust git push
|
2019-03-06 11:51:25 -05:00 |
|
Nils Wentzell
|
96c085a69f
|
[jenkins] Adjust email adressses for jenkins reports
|
2019-02-21 11:01:22 -05:00 |
|
Nils Wentzell
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29e650de34
|
[deb] Remove explicit cpp2py package dependency (deduced from triqs)
|
2019-01-22 09:47:53 -05:00 |
|
Manuel
|
4bbbcf93f1
|
[doc] Clean and merge python example scripts
|
2018-12-13 14:23:00 -05:00 |
|
Manuel Zingl
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5a8996731d
|
Merge pull request #101 from TRIQS/vasp-update-2.0
VASP interface update
|
2018-12-12 12:11:14 -05:00 |
|
Oleg E. Peil
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072011133b
|
docs(plovasp): add various fxies to PLOVasp documentation
|
2018-12-12 14:18:29 +01:00 |
|
Oleg E. Peil
|
c4028dcbd9
|
docs(conv_vasp): add reference and link to PLO formalism in VASP
|
2018-12-12 14:16:54 +01:00 |
|
Manuel
|
a8c7569830
|
change del to with when reading hdf
|
2018-12-06 17:28:49 -05:00 |
|
Manuel
|
85c8c2b58c
|
[doc] minor fixes
|
2018-12-04 16:24:26 -05:00 |
|
Manuel
|
e8303aea2a
|
Fix include in converter test
|
2018-12-04 12:59:02 -05:00 |
|
Manuel
|
d8488efd98
|
[doc] Remove todos in doc
|
2018-12-04 12:54:29 -05:00 |
|
aichhorn
|
b14e802859
|
(doc) New structure for the converter tools doc
|
2018-12-04 12:54:29 -05:00 |
|
aichhorn
|
10018c6aa6
|
first version of the SrVO3 tutorial / Wien2k version
|
2018-12-04 12:54:29 -05:00 |
|
aichhorn
|
9cf4521fec
|
new structure for doc
|
2018-12-04 12:54:29 -05:00 |
|
Oleg E. Peil
|
ef9919c0f6
|
docs (plovasp): small fixes in PLOVasp docs
|
2018-12-04 12:54:29 -05:00 |
|
Oleg E. Peil
|
9081ce634c
|
docs (conversion): update VASP-conversion documentation
|
2018-12-04 12:54:29 -05:00 |
|
Oleg E. Peil
|
c2dfc3fb6c
|
fix (plovasp tests): remove pytriqs... prefix from imports
|
2018-12-04 12:54:29 -05:00 |
|
Oleg Peil
|
a304e0ed36
|
Fixed bugs in converter tests
|
2018-12-04 12:52:02 -05:00 |
|
Oleg Peil
|
d029aa8e3e
|
Added two tests to check conversion to h5 DFT input
|
2018-12-04 12:52:02 -05:00 |
|
Oleg Peil
|
04e1e86a4b
|
Added test of input of ion equiv groups
|
2018-12-04 12:52:02 -05:00 |
|
Oleg Peil
|
14f8b1d9e1
|
Fixed tests affected by recent changes
|
2018-12-04 12:52:02 -05:00 |
|