Reading of optics data (hackingmaterials#559)

* added loptics parsing

* added loptics parsing

* precommit

* fixed checking of LOPTICS

* pruned testdir files

Author: jmmshn

.pre-commit-config.yaml

@@ -2,8 +2,8 @@ repos:
   - repo: [email protected]:humitos/mirrors-autoflake.git
     rev: v1.1
     hooks:
-      - id: autoflake
-        args: ['--in-place', '--remove-all-unused-imports', '--remove-unused-variable']
+    - id: autoflake
+      args: [ '--in-place', '--remove-all-unused-imports', '--remove-unused-variable' ]
   - repo: https://github.com/ambv/black
     rev: stable
     hooks:
@@ -16,4 +16,4 @@ repos:
       - id: end-of-file-fixer
       - id: trailing-whitespace
       - id: flake8
-        args: ["--max-line-length=120"]
+        args: ["--max-line-length=125"]

atomate/vasp/drones.py

@@ -0,0 +1,29 @@
+La2 Al2 O6
+  0.991787592008348
+     5.3862660925524244    0.0010214503668305    0.0007234974386687
+     2.6758257647928700    4.6745930239175060    0.0007234974387278
+     2.6758257647928749    1.5518465799685728    4.4094889335543810
+   La   Al   O
+     2     2     6
+Direct
+  0.7500000000000000  0.7500000000000000  0.7500000000000000
+  0.2500000000000000  0.2500000000000000  0.2500000000000000
+  0.5000000000000000  0.5000000000000000  0.5000000000000000
+  0.0000000000000000  0.0000000000000000  0.0000000000000000
+  0.2850018694079921  0.7500000000000000  0.2149981155920102
+  0.7500000000000000  0.2149981155920102  0.2850018694079921
+  0.2149981155920102  0.2850018694079921  0.7500000000000000
+  0.7149981005920125  0.2500000000000000  0.7850018994079875
+  0.7850018994079875  0.7149981005920125  0.2500000000000000
+  0.2500000000000000  0.7850018994079875  0.7149981005920125
+
+  0.00000000E+00  0.00000000E+00  0.00000000E+00
+  0.00000000E+00  0.00000000E+00  0.00000000E+00
+  0.00000000E+00  0.00000000E+00  0.00000000E+00
+  0.00000000E+00  0.00000000E+00  0.00000000E+00
+  0.00000000E+00  0.00000000E+00  0.00000000E+00
+  0.00000000E+00  0.00000000E+00  0.00000000E+00
+  0.00000000E+00  0.00000000E+00  0.00000000E+00
+  0.00000000E+00  0.00000000E+00  0.00000000E+00
+  0.00000000E+00  0.00000000E+00  0.00000000E+00
+  0.00000000E+00  0.00000000E+00  0.00000000E+00