Moved PLOVasp files to converters/plovasp

2024-06-22 21:22:23 +02:00 · 2015-11-27 10:48:15 +01:00 · 2015-11-27 10:48:15 +01:00 · 0d65f38a61
commit 0d65f38a61
parent 7db721c8d1
154 changed files with 2 additions and 2 deletions
--- a/python/converters/plovasp/.gitignore
+++ b/python/converters/plovasp/.gitignore
--- a/python/converters/plovasp/elstruct.py
+++ b/python/converters/plovasp/elstruct.py
--- a/python/converters/plovasp/examples/lunio3/INCAR
+++ b/python/converters/plovasp/examples/lunio3/INCAR
--- a/python/converters/plovasp/examples/lunio3/KPOINTS
+++ b/python/converters/plovasp/examples/lunio3/KPOINTS
--- a/python/converters/plovasp/examples/lunio3/POSCAR
+++ b/python/converters/plovasp/examples/lunio3/POSCAR
--- a/python/converters/plovasp/examples/lunio3/POTCAR
+++ b/python/converters/plovasp/examples/lunio3/POTCAR
--- a/python/converters/plovasp/examples/lunio3/plo.cfg
+++ b/python/converters/plovasp/examples/lunio3/plo.cfg
--- a/python/converters/plovasp/examples/lunio3/rot_dz2_dx2
+++ b/python/converters/plovasp/examples/lunio3/rot_dz2_dx2
--- a/python/converters/plovasp/examples/lunio3/rotations
+++ b/python/converters/plovasp/examples/lunio3/rotations
--- a/python/converters/plovasp/examples/lunio3/run_plovasp.sh
+++ b/python/converters/plovasp/examples/lunio3/run_plovasp.sh
--- a/python/converters/plovasp/examples/simple/.gitignore
+++ b/python/converters/plovasp/examples/simple/.gitignore
--- a/python/converters/plovasp/examples/simple/DOSCAR
+++ b/python/converters/plovasp/examples/simple/DOSCAR
--- a/python/converters/plovasp/examples/simple/EIGENVAL
+++ b/python/converters/plovasp/examples/simple/EIGENVAL
--- a/python/converters/plovasp/examples/simple/IBZKPT
+++ b/python/converters/plovasp/examples/simple/IBZKPT
--- a/python/converters/plovasp/examples/simple/INCAR
+++ b/python/converters/plovasp/examples/simple/INCAR
--- a/python/converters/plovasp/examples/simple/KPOINTS
+++ b/python/converters/plovasp/examples/simple/KPOINTS
--- a/python/converters/plovasp/examples/simple/LOCPROJ
+++ b/python/converters/plovasp/examples/simple/LOCPROJ
--- a/python/converters/plovasp/examples/simple/POSCAR
+++ b/python/converters/plovasp/examples/simple/POSCAR
--- a/python/converters/plovasp/examples/simple/PROJCAR
+++ b/python/converters/plovasp/examples/simple/PROJCAR
--- a/python/converters/plovasp/examples/simple/conv_example.py
+++ b/python/converters/plovasp/examples/simple/conv_example.py
--- a/python/converters/plovasp/examples/simple/example.cfg
+++ b/python/converters/plovasp/examples/simple/example.cfg
--- a/python/converters/plovasp/examples/simple/run_build.sh
+++ b/python/converters/plovasp/examples/simple/run_build.sh
--- a/python/converters/plovasp/inpconf.py
+++ b/python/converters/plovasp/inpconf.py
--- a/python/converters/plovasp/main.py
+++ b/python/converters/plovasp/main.py
--- a/python/converters/plovasp/plotools.py
+++ b/python/converters/plovasp/plotools.py
@ -102,8 +102,8 @@ def generate_plo(conf_pars, el_struct):
        nimp = 0.0
        for io, dm in enumerate(dm_all[0]):
            print "  Site %i"%(io + 1)
-            print dm
-            ndm = dm.trace()
+            print 2 * dm
+            ndm = 2 * dm.trace()
            nimp += ndm
            print "    trace: ", ndm
        print
--- a/python/converters/plovasp/proj_group.py
+++ b/python/converters/plovasp/proj_group.py
--- a/python/converters/plovasp/proj_shell.py
+++ b/python/converters/plovasp/proj_shell.py
--- a/python/converters/plovasp/test/.gitignore
+++ b/python/converters/plovasp/test/.gitignore
--- a/python/converters/plovasp/test/_inpconf/.gitignore
+++ b/python/converters/plovasp/test/_inpconf/.gitignore
--- a/python/converters/plovasp/test/_inpconf/init.py
+++ b/python/converters/plovasp/test/_inpconf/init.py
--- a/python/converters/plovasp/test/_inpconf/arraytest.py
+++ b/python/converters/plovasp/test/_inpconf/arraytest.py
--- a/python/converters/plovasp/test/_inpconf/example.cfg
+++ b/python/converters/plovasp/test/_inpconf/example.cfg
--- a/python/converters/plovasp/test/_inpconf/example_nogroup.cfg
+++ b/python/converters/plovasp/test/_inpconf/example_nogroup.cfg
--- a/python/converters/plovasp/test/_inpconf/input_test_1.cfg
+++ b/python/converters/plovasp/test/_inpconf/input_test_1.cfg
--- a/python/converters/plovasp/test/_inpconf/input_test_2.cfg
+++ b/python/converters/plovasp/test/_inpconf/input_test_2.cfg
--- a/python/converters/plovasp/test/_inpconf/input_test_3.cfg
+++ b/python/converters/plovasp/test/_inpconf/input_test_3.cfg
--- a/python/converters/plovasp/test/_inpconf/input_test_4.cfg
+++ b/python/converters/plovasp/test/_inpconf/input_test_4.cfg
--- a/python/converters/plovasp/test/_inpconf/parse_groups_1.cfg
+++ b/python/converters/plovasp/test/_inpconf/parse_groups_1.cfg
--- a/python/converters/plovasp/test/_inpconf/parse_shells_1.cfg
+++ b/python/converters/plovasp/test/_inpconf/parse_shells_1.cfg
--- a/python/converters/plovasp/test/_inpconf/parse_shells_2.cfg
+++ b/python/converters/plovasp/test/_inpconf/parse_shells_2.cfg
--- a/python/converters/plovasp/test/_inpconf/parse_shells_3.cfg
+++ b/python/converters/plovasp/test/_inpconf/parse_shells_3.cfg
--- a/python/converters/plovasp/test/_inpconf/parse_shells_4.cfg
+++ b/python/converters/plovasp/test/_inpconf/parse_shells_4.cfg
--- a/python/converters/plovasp/test/_inpconf/rpath.py
+++ b/python/converters/plovasp/test/_inpconf/rpath.py
--- a/python/converters/plovasp/test/_inpconf/runtest.sh
+++ b/python/converters/plovasp/test/_inpconf/runtest.sh
--- a/python/converters/plovasp/test/_inpconf/test1.cfg
+++ b/python/converters/plovasp/test/_inpconf/test1.cfg
--- a/python/converters/plovasp/test/_inpconf/test_all.py
+++ b/python/converters/plovasp/test/_inpconf/test_all.py
--- a/python/converters/plovasp/test/_inpconf/test_general.py
+++ b/python/converters/plovasp/test/_inpconf/test_general.py
--- a/python/converters/plovasp/test/_inpconf/test_groups.py
+++ b/python/converters/plovasp/test/_inpconf/test_groups.py
--- a/python/converters/plovasp/test/_inpconf/test_input.py
+++ b/python/converters/plovasp/test/_inpconf/test_input.py
--- a/python/converters/plovasp/test/_inpconf/test_parameter_set.py
+++ b/python/converters/plovasp/test/_inpconf/test_parameter_set.py
--- a/python/converters/plovasp/test/_inpconf/test_shells.py
+++ b/python/converters/plovasp/test/_inpconf/test_shells.py
--- a/python/converters/plovasp/test/_inpconf/test_special_parsers.py
+++ b/python/converters/plovasp/test/_inpconf/test_special_parsers.py
--- a/python/converters/plovasp/test/_inpconf/tmatrix_file.dat
+++ b/python/converters/plovasp/test/_inpconf/tmatrix_file.dat
--- a/python/converters/plovasp/test/_plocar_io/.gitignore
+++ b/python/converters/plovasp/test/_plocar_io/.gitignore
--- a/python/converters/plovasp/test/_plocar_io/PLOCAR.example
+++ b/python/converters/plovasp/test/_plocar_io/PLOCAR.example
--- a/python/converters/plovasp/test/_plocar_io/PLOCAR.example.out
+++ b/python/converters/plovasp/test/_plocar_io/PLOCAR.example.out
--- a/python/converters/plovasp/test/_plocar_io/PLOCAR.noprec
+++ b/python/converters/plovasp/test/_plocar_io/PLOCAR.noprec
--- a/python/converters/plovasp/test/_plocar_io/PLOCAR.prec8
+++ b/python/converters/plovasp/test/_plocar_io/PLOCAR.prec8
--- a/python/converters/plovasp/test/_plocar_io/PLOCAR.prec8.out
+++ b/python/converters/plovasp/test/_plocar_io/PLOCAR.prec8.out
--- a/python/converters/plovasp/test/_plocar_io/PLOCAR.trunc
+++ b/python/converters/plovasp/test/_plocar_io/PLOCAR.trunc
--- a/python/converters/plovasp/test/_plocar_io/mytest.py
+++ b/python/converters/plovasp/test/_plocar_io/mytest.py
--- a/python/converters/plovasp/test/_plocar_io/runtest.sh
+++ b/python/converters/plovasp/test/_plocar_io/runtest.sh
--- a/python/converters/plovasp/test/_plocar_io/test_fileio.py
+++ b/python/converters/plovasp/test/_plocar_io/test_fileio.py
--- a/python/converters/plovasp/test/_plocar_io/test_plocar_io.py
+++ b/python/converters/plovasp/test/_plocar_io/test_plocar_io.py
--- a/python/converters/plovasp/test/_plotools/.gitignore
+++ b/python/converters/plovasp/test/_plotools/.gitignore
--- a/python/converters/plovasp/test/_plotools/DOSCAR
+++ b/python/converters/plovasp/test/_plotools/DOSCAR
--- a/python/converters/plovasp/test/_plotools/EIGENVAL
+++ b/python/converters/plovasp/test/_plotools/EIGENVAL
--- a/python/converters/plovasp/test/_plotools/IBZKPT
+++ b/python/converters/plovasp/test/_plotools/IBZKPT
--- a/python/converters/plovasp/test/_plotools/OUTCAR
+++ b/python/converters/plovasp/test/_plotools/OUTCAR
--- a/python/converters/plovasp/test/_plotools/PLOCAR
+++ b/python/converters/plovasp/test/_plotools/PLOCAR
--- a/python/converters/plovasp/test/_plotools/POSCAR
+++ b/python/converters/plovasp/test/_plotools/POSCAR
--- a/python/converters/plovasp/test/_plotools/POSCAR.complex
+++ b/python/converters/plovasp/test/_plotools/POSCAR.complex
--- a/python/converters/plovasp/test/_plotools/example.cfg
+++ b/python/converters/plovasp/test/_plotools/example.cfg
--- a/python/converters/plovasp/test/_plotools/mytest.py
+++ b/python/converters/plovasp/test/_plotools/mytest.py
--- a/python/converters/plovasp/test/_plotools/runtest.sh
+++ b/python/converters/plovasp/test/_plotools/runtest.sh
--- a/python/converters/plovasp/test/_plotools/test_all.py
+++ b/python/converters/plovasp/test/_plotools/test_all.py
--- a/python/converters/plovasp/test/_plotools/test_consistency.py
+++ b/python/converters/plovasp/test/_plotools/test_consistency.py
--- a/python/converters/plovasp/test/_plotools/wrong_shell.cfg
+++ b/python/converters/plovasp/test/_plotools/wrong_shell.cfg
--- a/python/converters/plovasp/test/_proj_group/.gitignore
+++ b/python/converters/plovasp/test/_proj_group/.gitignore
--- a/python/converters/plovasp/test/_proj_group/init.py
+++ b/python/converters/plovasp/test/_proj_group/init.py
--- a/python/converters/plovasp/test/_proj_group/block_matrix.cfg
+++ b/python/converters/plovasp/test/_proj_group/block_matrix.cfg
--- a/python/converters/plovasp/test/_proj_group/example.cfg
+++ b/python/converters/plovasp/test/_proj_group/example.cfg
--- a/python/converters/plovasp/test/_proj_group/example_two_site.cfg
+++ b/python/converters/plovasp/test/_proj_group/example_two_site.cfg
--- a/python/converters/plovasp/test/_proj_group/mytest.py
+++ b/python/converters/plovasp/test/_proj_group/mytest.py
--- a/python/converters/plovasp/test/_proj_group/one_site/DOSCAR
+++ b/python/converters/plovasp/test/_proj_group/one_site/DOSCAR
--- a/python/converters/plovasp/test/_proj_group/one_site/EIGENVAL
+++ b/python/converters/plovasp/test/_proj_group/one_site/EIGENVAL
--- a/python/converters/plovasp/test/_proj_group/one_site/IBZKPT
+++ b/python/converters/plovasp/test/_proj_group/one_site/IBZKPT
--- a/python/converters/plovasp/test/_proj_group/one_site/LOCPROJ
+++ b/python/converters/plovasp/test/_proj_group/one_site/LOCPROJ
--- a/python/converters/plovasp/test/_proj_group/one_site/POSCAR
+++ b/python/converters/plovasp/test/_proj_group/one_site/POSCAR
--- a/python/converters/plovasp/test/_proj_group/one_site/PROJCAR
+++ b/python/converters/plovasp/test/_proj_group/one_site/PROJCAR
--- a/python/converters/plovasp/test/_proj_group/projgroups.out
+++ b/python/converters/plovasp/test/_proj_group/projgroups.out
--- a/python/converters/plovasp/test/_proj_group/projortho.out
+++ b/python/converters/plovasp/test/_proj_group/projortho.out
--- a/python/converters/plovasp/test/_proj_group/projortho_2site.out
+++ b/python/converters/plovasp/test/_proj_group/projortho_2site.out
--- a/python/converters/plovasp/test/_proj_group/projortho_normion.out
+++ b/python/converters/plovasp/test/_proj_group/projortho_normion.out
--- a/python/converters/plovasp/test/_proj_group/rpath.py
+++ b/python/converters/plovasp/test/_proj_group/rpath.py
--- a/python/converters/plovasp/test/_proj_group/runtest.sh
+++ b/python/converters/plovasp/test/_proj_group/runtest.sh
--- a/python/converters/plovasp/test/_proj_group/simple.cfg
+++ b/python/converters/plovasp/test/_proj_group/simple.cfg
--- a/python/converters/plovasp/test/_proj_group/simple/DOSCAR
+++ b/python/converters/plovasp/test/_proj_group/simple/DOSCAR
--- a/python/converters/plovasp/test/_proj_group/simple/EIGENVAL
+++ b/python/converters/plovasp/test/_proj_group/simple/EIGENVAL
--- a/python/converters/plovasp/test/_proj_group/simple/IBZKPT
+++ b/python/converters/plovasp/test/_proj_group/simple/IBZKPT
--- a/Show More
+++ b/Show More