Fixed 'vaspio' tests

Added 'rpath.py' module to determine the current directory.

Also fixed the test example for EIGENVAL: VASP 5.4 uses a format
with Fermi weights output (unlike previous versions).

python/vasp/test/_vaspio/EIGENVAL.example

@@ -3,48 +3,114 @@
   1.000000000000000E-004
   CAR 
  V                                       
-   11    4    9
+     11     10      9
  
-  0.0000000E+00  0.0000000E+00  0.0000000E+00  0.3703704E-01
+  0.0000000E+00  0.0000000E+00  0.0000000E+00  0.8000000E-02
-   1      -31.099965
+    1      -30.901243   1.000000
-   2      -31.099965
+    2      -30.901242   1.000000
-   3      -31.099965
+    3      -30.901242   1.000000
-   4       -0.813470
+    4       -0.812822   1.000000
-   5        5.974027
+    5        6.116281   0.307472
-   6        5.974027
+    6        6.116282   0.000314
-   7        5.974027
+    7        6.116282   0.000000
-   8        7.986328
+    8        8.139559   0.000000
-   9        7.986328
+    9        8.139559   0.000000
  
-  0.3333333E+00  0.0000000E+00  0.0000000E+00  0.4444444E+00
+  0.2000000E+00  0.0000000E+00  0.0000000E+00  0.9600000E-01
-   1      -31.819277
+    1      -31.244548   1.000000
-   2      -31.322999
+    2      -31.006017   1.000000
-   3      -31.105684
+    3      -30.904003   1.000000
-   4        2.193081
+    4        0.680258   1.000000
-   5        4.784864
+    5        5.527848   0.997357
-   6        5.839340
+    6        5.837887   0.407717
-   7        7.833446
+    7        7.226963   0.000000
-   8        8.202781
+    8        7.781889   0.000000
-   9        8.589551
+    9        8.207361   0.000000
  
-  0.3333333E+00  0.3333333E+00  0.0000000E+00  0.2962963E+00
+  0.4000000E+00  0.0000000E+00  0.0000000E+00  0.9600000E-01
-   1      -31.750021
+    1      -31.771778   1.000000
-   2      -31.750021
+    2      -31.171899   1.000000
-   3      -31.217560
+    3      -30.908401   1.000000
-   4        3.978315
+    4        2.486834   1.000000
-   5        4.708263
+    5        4.687631   1.003771
-   6        4.708263
+    6        6.633241  -0.148217
-   7        8.262522
+    7        8.121131   0.000000
-   8        8.262522
+    8        8.444990   0.000000
-   9       14.771374
+    9        9.443636   0.000000
  
- -0.3333333E+00  0.3333333E+00  0.3333333E+00  0.2222222E+00
+  0.2000000E+00  0.2000000E+00  0.0000000E+00  0.1920000E+00
-   1      -31.719893
+    1      -31.593915   1.000000
-   2      -31.577292
+    2      -31.156860   1.000000
-   3      -31.577292
+    3      -30.976267   1.000000
-   4        3.383714
+    4        2.768444   1.000000
-   5        3.756320
+    5        4.858815   1.008186
-   6        7.355029
+    6        5.229541   1.085485
-   7        7.355029
+    7        7.709737   0.000000
-   8        8.411511
+    8        8.541449   0.000000
-   9       11.054129
+    9        9.490980   0.000000
+ 
+  0.4000000E+00  0.2000000E+00 -0.5551115E-16  0.1920000E+00
+    1      -31.739891   1.000000
+    2      -31.337400   1.000000
+    3      -30.997116   1.000000
+    4        3.394894   1.000000
+    5        4.629829   1.000179
+    6        5.695587   0.810394
+    7        8.098534   0.000000
+    8        8.743598   0.000000
+    9       12.244586   0.000000
+ 
+  0.2000000E+00  0.2000000E+00  0.2000000E+00  0.6400000E-01
+    1      -31.617656   1.000000
+    2      -31.220150   1.000000
+    3      -31.220150   1.000000
+    4        4.450254   1.000000
+    5        4.450254   1.000000
+    6        4.634359   1.062133
+    7        8.491526   0.000000
+    8        8.491526   0.000000
+    9       12.973660   0.000000
+ 
+ -0.2000000E+00  0.2000000E+00  0.2000000E+00  0.4800000E-01
+    1      -31.296977   1.000000
+    2      -31.117861   1.000000
+    3      -31.117861   1.000000
+    4        1.927890   1.000000
+    5        5.995969   0.879283
+    6        6.272225  -0.010798
+    7        6.272226   0.000000
+    8        7.198547   0.000000
+    9        8.910235   0.000000
+ 
+ -0.4000000E+00  0.4000000E+00  0.2000000E+00  0.1920000E+00
+    1      -31.682485   1.000000
+    2      -31.294549   1.000000
+    3      -31.142973   1.000000
+    4        3.381464   1.000000
+    5        4.651227   1.002211
+    6        5.929509   0.183505
+    7        7.231965   0.000000
+    8        9.259558   0.000000
+    9       10.660847   0.000000
+ 
+ -0.4000000E+00 -0.4000000E+00  0.2000000E+00  0.6400000E-01
+    1      -31.585360   1.000000
+    2      -31.585359   1.000000
+    3      -31.188820   1.000000
+    4        3.846295   1.000000
+    5        3.846295   1.000298
+    6        5.810197   0.324984
+    7        8.723375   0.000000
+    8        8.723376   0.000000
+    9       15.381038   0.000000
+ 
+ -0.4000000E+00  0.4000000E+00  0.4000000E+00  0.4800000E-01
+    1      -31.554619   1.000000
+    2      -31.488158   1.000000
+    3      -31.488158   1.000000
+    4        3.090314   1.000000
+    5        3.105025   1.000861
+    6        8.500437  -0.068292
+    7        8.500437   0.000000
+    8        9.144518   0.000000
+    9       13.491662   0.000000

python/vasp/test/_vaspio/EIGENVAL.example.out

@@ -1,52 +1,218 @@
 nq = 1
 ispin = 1
 nelect = 11
-nktot = 4
+nktot = 10
 nband = 9
 kpts:
-[[ 0.         0.         0.       ]
+[[  0.00000000e+00   0.00000000e+00   0.00000000e+00]
- [ 0.3333333  0.         0.       ]
+ [  2.00000000e-01   0.00000000e+00   0.00000000e+00]
- [ 0.3333333  0.3333333  0.       ]
+ [  4.00000000e-01   0.00000000e+00   0.00000000e+00]
- [-0.3333333  0.3333333  0.3333333]]
+ [  2.00000000e-01   2.00000000e-01   0.00000000e+00]
+ [  4.00000000e-01   2.00000000e-01  -5.55111500e-17]
+ [  2.00000000e-01   2.00000000e-01   2.00000000e-01]
+ [ -2.00000000e-01   2.00000000e-01   2.00000000e-01]
+ [ -4.00000000e-01   4.00000000e-01   2.00000000e-01]
+ [ -4.00000000e-01  -4.00000000e-01   2.00000000e-01]
+ [ -4.00000000e-01   4.00000000e-01   4.00000000e-01]]
 kwghts:
-[ 0.03703704  0.4444444   0.2962963   0.2222222 ]
+[ 0.008  0.096  0.096  0.192  0.192  0.064  0.048  0.192  0.064  0.048]
 eigs:
-[[[-31.099965]
+[[[-30.901243]
-  [-31.099965]
+  [-30.901242]
-  [-31.099965]
+  [-30.901242]
-  [ -0.81347 ]
+  [ -0.812822]
-  [  5.974027]
+  [  6.116281]
-  [  5.974027]
+  [  6.116282]
-  [  5.974027]
+  [  6.116282]
-  [  7.986328]
+  [  8.139559]
-  [  7.986328]]
+  [  8.139559]]
 
- [[-31.819277]
+ [[-31.244548]
-  [-31.322999]
+  [-31.006017]
-  [-31.105684]
+  [-30.904003]
-  [  2.193081]
+  [  0.680258]
-  [  4.784864]
+  [  5.527848]
-  [  5.83934 ]
+  [  5.837887]
-  [  7.833446]
+  [  7.226963]
-  [  8.202781]
+  [  7.781889]
-  [  8.589551]]
+  [  8.207361]]
 
- [[-31.750021]
+ [[-31.771778]
-  [-31.750021]
+  [-31.171899]
-  [-31.21756 ]
+  [-30.908401]
-  [  3.978315]
+  [  2.486834]
-  [  4.708263]
+  [  4.687631]
-  [  4.708263]
+  [  6.633241]
-  [  8.262522]
+  [  8.121131]
-  [  8.262522]
+  [  8.44499 ]
-  [ 14.771374]]
+  [  9.443636]]
 
- [[-31.719893]
+ [[-31.593915]
-  [-31.577292]
+  [-31.15686 ]
-  [-31.577292]
+  [-30.976267]
-  [  3.383714]
+  [  2.768444]
-  [  3.75632 ]
+  [  4.858815]
-  [  7.355029]
+  [  5.229541]
-  [  7.355029]
+  [  7.709737]
-  [  8.411511]
+  [  8.541449]
-  [ 11.054129]]]
+  [  9.49098 ]]
+
+ [[-31.739891]
+  [-31.3374  ]
+  [-30.997116]
+  [  3.394894]
+  [  4.629829]
+  [  5.695587]
+  [  8.098534]
+  [  8.743598]
+  [ 12.244586]]
+
+ [[-31.617656]
+  [-31.22015 ]
+  [-31.22015 ]
+  [  4.450254]
+  [  4.450254]
+  [  4.634359]
+  [  8.491526]
+  [  8.491526]
+  [ 12.97366 ]]
+
+ [[-31.296977]
+  [-31.117861]
+  [-31.117861]
+  [  1.92789 ]
+  [  5.995969]
+  [  6.272225]
+  [  6.272226]
+  [  7.198547]
+  [  8.910235]]
+
+ [[-31.682485]
+  [-31.294549]
+  [-31.142973]
+  [  3.381464]
+  [  4.651227]
+  [  5.929509]
+  [  7.231965]
+  [  9.259558]
+  [ 10.660847]]
+
+ [[-31.58536 ]
+  [-31.585359]
+  [-31.18882 ]
+  [  3.846295]
+  [  3.846295]
+  [  5.810197]
+  [  8.723375]
+  [  8.723376]
+  [ 15.381038]]
+
+ [[-31.554619]
+  [-31.488158]
+  [-31.488158]
+  [  3.090314]
+  [  3.105025]
+  [  8.500437]
+  [  8.500437]
+  [  9.144518]
+  [ 13.491662]]]
+ferw:
+[[[  1.00000000e+00]
+  [  1.00000000e+00]
+  [  1.00000000e+00]
+  [  1.00000000e+00]
+  [  3.07472000e-01]
+  [  3.14000000e-04]
+  [  0.00000000e+00]
+  [  0.00000000e+00]
+  [  0.00000000e+00]]
+
+ [[  1.00000000e+00]
+  [  1.00000000e+00]
+  [  1.00000000e+00]
+  [  1.00000000e+00]
+  [  9.97357000e-01]
+  [  4.07717000e-01]
+  [  0.00000000e+00]
+  [  0.00000000e+00]
+  [  0.00000000e+00]]
+
+ [[  1.00000000e+00]
+  [  1.00000000e+00]
+  [  1.00000000e+00]
+  [  1.00000000e+00]
+  [  1.00377100e+00]
+  [ -1.48217000e-01]
+  [  0.00000000e+00]
+  [  0.00000000e+00]
+  [  0.00000000e+00]]
+
+ [[  1.00000000e+00]
+  [  1.00000000e+00]
+  [  1.00000000e+00]
+  [  1.00000000e+00]
+  [  1.00818600e+00]
+  [  1.08548500e+00]
+  [  0.00000000e+00]
+  [  0.00000000e+00]
+  [  0.00000000e+00]]
+
+ [[  1.00000000e+00]
+  [  1.00000000e+00]
+  [  1.00000000e+00]
+  [  1.00000000e+00]
+  [  1.00017900e+00]
+  [  8.10394000e-01]
+  [  0.00000000e+00]
+  [  0.00000000e+00]
+  [  0.00000000e+00]]
+
+ [[  1.00000000e+00]
+  [  1.00000000e+00]
+  [  1.00000000e+00]
+  [  1.00000000e+00]
+  [  1.00000000e+00]
+  [  1.06213300e+00]
+  [  0.00000000e+00]
+  [  0.00000000e+00]
+  [  0.00000000e+00]]
+
+ [[  1.00000000e+00]
+  [  1.00000000e+00]
+  [  1.00000000e+00]
+  [  1.00000000e+00]
+  [  8.79283000e-01]
+  [ -1.07980000e-02]
+  [  0.00000000e+00]
+  [  0.00000000e+00]
+  [  0.00000000e+00]]
+
+ [[  1.00000000e+00]
+  [  1.00000000e+00]
+  [  1.00000000e+00]
+  [  1.00000000e+00]
+  [  1.00221100e+00]
+  [  1.83505000e-01]
+  [  0.00000000e+00]
+  [  0.00000000e+00]
+  [  0.00000000e+00]]
+
+ [[  1.00000000e+00]
+  [  1.00000000e+00]
+  [  1.00000000e+00]
+  [  1.00000000e+00]
+  [  1.00029800e+00]
+  [  3.24984000e-01]
+  [  0.00000000e+00]
+  [  0.00000000e+00]
+  [  0.00000000e+00]]
+
+ [[  1.00000000e+00]
+  [  1.00000000e+00]
+  [  1.00000000e+00]
+  [  1.00000000e+00]
+  [  1.00086100e+00]
+  [ -6.82920000e-02]
+  [  0.00000000e+00]
+  [  0.00000000e+00]
+  [  0.00000000e+00]]]

python/vasp/test/_vaspio/rpath.py

@@ -0,0 +1,5 @@
+r"""
+The sole role of this module is to determine the current path by
+examining rpath.__file__.
+"""
+pass

python/vasp/test/_vaspio/runtest.sh

@@ -1 +1 @@
-PYTHONPATH=../../python:../../c:$PYTHONPATH python $1
+PYTHONPATH=../..:../../../../c:$PYTHONPATH python $1

python/vasp/test/_vaspio/test_doscar.py

@@ -1,6 +1,10 @@
 r"""
 Tests for class 'Doscar' from module 'vaspio'
 """
+import os
+import rpath
+_rpath = os.path.dirname(rpath.__file__) + '/'
+
 import mytest
 import numpy as np
 from vaspio import Doscar
@@ -24,7 +28,7 @@ class TestDoscar(mytest.MyTestCase):
     def test_example(self):
         filename = 'DOSCAR.example'
         doscar = Doscar()
-        doscar.from_file(vasp_dir='./', dos_filename=filename)
+        doscar.from_file(vasp_dir=_rpath, dos_filename=filename)
 
         test_efermi = doscar.efermi
         expected = 5.84395237

python/vasp/test/_vaspio/test_eigenval.py

@@ -1,6 +1,10 @@
 r"""
 Tests for class 'Eigneval' from module 'vaspio'
 """
+import os
+import rpath
+_rpath = os.path.dirname(rpath.__file__) + '/'
+
 import mytest
 import numpy as np
 from vaspio import Eigenval
@@ -24,9 +28,9 @@ class TestEigenval(mytest.MyTestCase):
     def test_example(self):
         filename = 'EIGENVAL.example'
         eigenval = Eigenval()
-        eigenval.from_file(vasp_dir='./', eig_filename=filename)
+        eigenval.from_file(vasp_dir=_rpath, eig_filename=filename)
 
-        testout = 'EIGENVAL.example.out.test'
+        testout = _rpath + 'EIGENVAL.example.out.test'
         with open(testout, 'w') as f:
             writeline = lambda s: f.write(s + '\n')
             writeprop = lambda pname: writeline("%s = %s"%(pname, eigenval.__dict__[pname]))
@@ -39,7 +43,8 @@ class TestEigenval(mytest.MyTestCase):
             writeline("kpts:\n%s"%(eigenval.kpts))
             writeline("kwghts:\n%s"%(eigenval.kwghts))
             writeline("eigs:\n%s"%(eigenval.eigs))
+            writeline("ferw:\n%s"%(eigenval.ferw))
 
-        expected = 'EIGENVAL.example.out'
+        expected = _rpath + 'EIGENVAL.example.out'
         self.assertFileEqual(testout, expected)
 

python/vasp/test/_vaspio/test_kpoints.py

@@ -1,6 +1,10 @@
 r"""
 Tests for class 'Ibzkpt' from module 'vaspio'
 """
+import os
+import rpath
+_rpath = os.path.dirname(rpath.__file__) + '/'
+
 import mytest
 import numpy as np
 from vaspio import Kpoints
@@ -25,9 +29,9 @@ class TestIbzkpt(mytest.MyTestCase):
     def test_example(self):
         ibz_file = 'IBZKPT.example'
         kpoints = Kpoints()
-        kpoints.from_file(vasp_dir='./', ibz_filename=ibz_file)
+        kpoints.from_file(vasp_dir=_rpath, ibz_filename=ibz_file)
 
-        testout = 'IBZKPT.example.out.test'
+        testout = _rpath + 'IBZKPT.example.out.test'
         with open(testout, 'w') as f:
             writeline = lambda s: f.write(s + '\n')
             writeline("nktot = %s"%(kpoints.nktot))
@@ -36,22 +40,22 @@ class TestIbzkpt(mytest.MyTestCase):
             writeline("kpts:\n%s"%(kpoints.kpts))
             writeline("tets:\n%s"%(kpoints.itet))
 
-        expected = 'IBZKPT.example.out'
+        expected = _rpath + 'IBZKPT.example.out'
         self.assertFileEqual(testout, expected)
 
 # Scenario 2
     def test_notet(self):
         ibz_file = 'IBZKPT.notet'
         kpoints = Kpoints()
-        kpoints.from_file(vasp_dir='./', ibz_filename=ibz_file)
+        kpoints.from_file(vasp_dir=_rpath, ibz_filename=ibz_file)
 
-        testout = 'IBZKPT.notet.out.test'
+        testout = _rpath + 'IBZKPT.notet.out.test'
         with open(testout, 'w') as f:
             writeline = lambda s: f.write(s + '\n')
             writeline("nktot = %s"%(kpoints.nktot))
             writeline("kpts:\n%s"%(kpoints.kpts))
 
-        expected = 'IBZKPT.notet.out'
+        expected = _rpath + 'IBZKPT.notet.out'
         self.assertFileEqual(testout, expected)
 
 

python/vasp/test/_vaspio/test_poscar.py

@@ -1,6 +1,10 @@
 r"""
 Tests for class 'Poscar' from module 'vaspio'
 """
+import os
+import rpath
+_rpath = os.path.dirname(rpath.__file__) + '/'
+
 import mytest
 import numpy as np
 from vaspio import Poscar
@@ -25,9 +29,9 @@ class TestPoscar(mytest.MyTestCase):
     def test_example(self):
         filename = 'POSCAR.example'
         poscar = Poscar()
-        poscar.from_file(vasp_dir='./', poscar_filename=filename)
+        poscar.from_file(vasp_dir=_rpath, poscar_filename=filename)
 
-        testout = 'POSCAR.example.out.test'
+        testout = _rpath + 'POSCAR.example.out.test'
         with open(testout, 'w') as f:
             writeline = lambda s: f.write(s + '\n')
             writeprop = lambda pname: writeline("%s = %s"%(pname, poscar.__dict__[pname]))
@@ -39,14 +43,14 @@ class TestPoscar(mytest.MyTestCase):
             writeline("a_brav:\n%s"%(poscar.a_brav))
             writeline("q_types:\n%s"%(poscar.q_types))
 
-        expected = 'POSCAR.example.out'
+        expected = _rpath + 'POSCAR.example.out'
         self.assertFileEqual(testout, expected)
 
 # Scenario 2
     def test_type_of_ion(self):
         filename = 'POSCAR.complex'
         poscar = Poscar()
-        poscar.from_file(vasp_dir='./', poscar_filename=filename)
+        poscar.from_file(vasp_dir=_rpath, poscar_filename=filename)
 
         test_types = 4 * [0] + 4 * [1] + 12 * [2]
         self.assertListEqual(test_types, poscar.type_of_ion)