Alexander Hampel
8c574f9abd
added missing info for marking equivalent sites
2020-02-20 09:31:29 -05:00
aichhorn
568e74464f
updated README.txt
2020-02-18 16:50:52 +01:00
aichhorn
1f2c0d3230
Updated ChangeLog.md
2020-02-18 16:30:03 +01:00
aichhorn
b647762349
Merge branch 'merge_vasp2dmft' into unstable
2020-02-17 15:19:58 +01:00
aichhorn
17592fe769
Revert "Extended the documentation for the VASP interface, with more precise statements about the actual implementation."
...
This reverts commit 6cedb8aaaa
2020-02-17 15:19:30 +01:00
Alexander Hampel
1d0dbf3985
Merge pull request #129 from malte-schueler/merge_vasp2dmft
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Merge vasp2dmft
2020-02-14 15:56:19 -05:00
Nils Wentzell
6a61fe0740
[Jenkins] Specify fortran compiler also for osx clang builds
2020-02-12 09:43:15 -05:00
Dylan Simon
8784480829
[jenkins] osx-gcc: switch to gcc 9
2020-02-11 17:00:50 -05:00
Dylan Simon
0982a5f898
[jenkins] osx-gcc: switch to gcc 9
2020-02-11 14:08:10 -05:00
Alexander Hampel
25b76e567e
implemented changes requested by @opeil
2020-01-30 14:12:07 -05:00
Dylan Simon
483dc46b2a
[jenkins] remove stray quote in last
2020-01-28 11:38:56 -05:00
Dylan Simon
eab9a23c4f
[jenkins] use lower-case docker name; auto-detect doc dir
2020-01-28 11:33:55 -05:00
Dylan Simon
3111d800b5
[jenkins] osx-gcc: use a consistent gfortran
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but what should clang be using?
2020-01-23 18:32:32 -05:00
Nils Wentzell
a167933b34
[cmake] Do not warn about unkown attributes with gcc, add warnings to AppleClang
2020-01-17 10:21:52 -05:00
Nils Wentzell
e47bc7ecb0
[jenkins] Make sure to set proper default APPNAME in Dockerfile
2020-01-17 09:45:55 -05:00
Nils Wentzell
deb1696d77
[jenkins] Make sure to use triqs unstable branch by default
2020-01-17 09:40:57 -05:00
Dylan Simon
5c760037b7
[jenkins] stage publication results in tmpdir
...
Currently they're polluting the main build dir and not getting cleaned
up for some reason
2020-01-14 15:49:38 -05:00
Alexander Hampel
cf6789fd97
changes to VASP CSC calculations in doc.
2020-01-03 11:01:08 +01:00
Malte Schueler
13252201e3
minor improvments in plovasp documentation
2019-12-20 10:51:58 +01:00
Nils Wentzell
bef6368d89
Explicitly use python2 in replace_and_rename script
2019-12-16 10:59:04 -05:00
Nils Wentzell
357c4b81ba
[cmake] Use PROJECT_BINARY_DIR over CMAKE_BINARY_DIR
2019-12-16 10:54:50 -05:00
Nils Wentzell
815e9adee8
Fix in dos_tetra_weights_3d: return array<..> instead of array_view<..>
...
-In triqs version 2.2 array_views no longer own the memory they point to
This means that array variables that are local to a function should always
be returned as arrray and never as an array_view
2019-12-05 16:53:06 -05:00
Alexander Hampel
fae8887f4f
Final small correction to Tutorials.
2019-12-05 11:15:52 -05:00
Alexander Hampel
c591fe351e
Removing examples from source code directories.
2019-12-05 11:14:09 -05:00
Alexander Hampel
18abc77e33
SVO tutorial finalized, added remarks on VASP version in VASP interface guide, added CSC guide, small typo corrections in other files
2019-12-04 19:19:22 -05:00
Alexander Hampel
e26444201a
Updated reference documentation for PLOVASP classes and functions.
2019-12-04 12:32:00 -05:00
Alexander Hampel
4d50e41135
First part of revamping the VASP interface documentation. Rewrote the interface with VASP guid. Removed the unused doc/vasp/* files. Start for SVO VASP tutorial as ipynb
2019-12-03 19:29:09 -05:00
Nils Wentzell
7b8b71e984
[cmake] Fix various issues occuring when using a skeleton based app as a subproject
2019-12-02 17:53:17 -05:00
Nils Wentzell
7b91cfbbb3
[doc] Fix sphinx target dependencies for the case of no CPP2PY modules
2019-12-02 15:16:13 -05:00
Malte Schüler
4b8a284a98
efermi is now read from LOCPROJ if DOSCAR does not contain it yet (e.g., for csc calculations)
2019-11-29 10:33:13 +01:00
Malte Schüler
ce6ff62af4
fixed tests for reading e-fermi from DOSCAR. Clean up of plovasp (prints from bugfixing
2019-11-25 09:53:05 +01:00
Malte Schüler
4fdf238472
E-Fermi is read from DOSCAR not from LOCPROJ
2019-11-25 07:52:40 +01:00
Malte Schüler
6b11183f4d
fixed tests for incorporating kpts
2019-11-21 21:34:37 +01:00
Nils Wentzell
09b0a68b26
[cmake] Fix cppcheck invocation, add --force to cppcheck options
2019-11-21 11:54:10 -05:00
Nils Wentzell
919639bd27
[cmake] Find libasan and libubsan only if the targets are not already defined by the parent project
2019-11-18 14:04:29 -05:00
Alexander Hampel
6cedb8aaaa
Extended the documentation for the VASP interface, with more precise statements about the actual implementation.
2019-11-05 11:40:23 -05:00
Nils Wentzell
64bbc3ce48
Use python instead of bash for the replace and rename operation
2019-10-31 18:19:01 -04:00
Nils Wentzell
b7dafbd2e6
Use PROJECT_VERSION over APP4TRIQS_VERSION
2019-10-28 18:23:15 -04:00
Philipp D
c03634fd2f
bug fix for Darwin replace_and_rename.sh
2019-10-24 14:34:27 -04:00
Nils Wentzell
9a3ab9327c
[travis] Switch to bionic travis image, clean dependencies
2019-10-20 17:22:04 -04:00
Nils Wentzell
762435cf0b
Add github issue templates for bug and feature request
2019-10-16 10:01:16 -04:00
Manuel Zingl
ef74ea30b8
Update Changelog
2019-10-15 10:06:35 -04:00
Nils Wentzell
c78b3eeab7
[doc] Add doc/cpp2rst_generated to gitignore
2019-10-11 14:54:16 -04:00
Nils Wentzell
0388421428
Add .gitignore for compile_commands.json
2019-10-10 17:29:54 -04:00
Nils Wentzell
5768a7f748
[cmake] Only use Wshadow=local for gcc
2019-10-10 15:59:39 -04:00
Nils Wentzell
9bca12d1ea
[jenkins] Synchronize Jenkinsfile with app4triqs
2019-10-10 13:46:39 -04:00
Nils Wentzell
09c40e741a
[cmake] Make regex in extract_flags.cmake more generic
2019-10-09 16:24:13 -04:00
Nils Wentzell
60b68690ec
Add documentation to python module
2019-10-09 16:23:25 -04:00
Nils Wentzell
7859505fea
[doc] Remove non-existant tag from doc example
2019-10-09 16:23:02 -04:00
Nils Wentzell
e4063bf4d0
[cmake] Prioritize -isystem over -I in extract_flags macro, Minor fix for empty list of inc_dirs
2019-09-26 09:49:34 -04:00
