auto-fixes from trailing-whitespace + end-of-file-fixer hooks

janosh · janosh · commit 57ae2adc20bd · 2022-01-16T12:23:03.000Z
diff --git a/.circleci/images/py3/Dockerfile b/.circleci/images/py3/Dockerfile
@@ -3,4 +3,4 @@ FROM python:3.6.4
 RUN apt-get update && apt-get install -y gfortran python-openbabel python-vtk python3-tk
 RUN wget https://repo.continuum.io/miniconda/Miniconda3-latest-Linux-x86_64.sh
 RUN bash Miniconda3-latest-Linux-x86_64.sh -b
-RUN export PATH=$HOME/miniconda3/bin:$PATH
+RUN export PATH=$HOME/miniconda3/bin:$PATH
diff --git a/.github/PULL_REQUEST_TEMPLATE.md b/.github/PULL_REQUEST_TEMPLATE.md
@@ -1,6 +1,6 @@
 ## Summary
 
-<Short few sentences, and summary of the major changes in bullet 
+<Short few sentences, and summary of the major changes in bullet
 points>
 
 * Feature 1
@@ -10,7 +10,7 @@ points>
 
 ## TODO (if any)
 
-<If this is a work-in-progress, write something about what else needs 
+<If this is a work-in-progress, write something about what else needs
 to be done>
 
-* Feature 1 supports a, but not b.
+* Feature 1 supports a, but not b.
diff --git a/CHANGES.txt b/CHANGES.txt
@@ -1 +1 @@
-(see changelog in the docs) 
+(see changelog in the docs)
diff --git a/LICENSE b/LICENSE
@@ -43,4 +43,4 @@ for such Enhancements, then you hereby grant the following license:
 a  non-exclusive, royalty-free perpetual license to install, use,
 modify, prepare derivative works, incorporate into other computer
 software, distribute, and sublicense such enhancements or derivative
-works thereof, in binary and source code form.
+works thereof, in binary and source code form.
diff --git a/atomate/utils/tests/badspec.yaml b/atomate/utils/tests/badspec.yaml
@@ -2,4 +2,4 @@ fireworks:
 - fw: atomate.nonexistent.FW
 common_params:
   db_file: db.json
-  vasp_cmd: /opt/vasp
+  vasp_cmd: /opt/vasp
diff --git a/atomate/utils/tests/db.json b/atomate/utils/tests/db.json
@@ -1,7 +1,7 @@
 {
-    "aliases": {}, 
+    "aliases": {},
     "collection": "tasks",
     "database": "atomate_unittest",
-    "host": "localhost", 
+    "host": "localhost",
     "port": 27017
-}
+}
diff --git a/atomate/utils/tests/spec.yaml b/atomate/utils/tests/spec.yaml
@@ -14,4 +14,4 @@ fireworks:
 common_params:
   db_file: db.json
   vasp_cmd: /opt/vasp
-name: band structure
+name: band structure
diff --git a/atomate/utils/tests/spec_multi.yaml b/atomate/utils/tests/spec_multi.yaml
@@ -6,4 +6,4 @@ fireworks:
     parents: [0, 1]
 common_params:
   db_file: db.json
-  vasp_cmd: /opt/vasp
+  vasp_cmd: /opt/vasp
diff --git a/atomate/vasp/builders/examples/db.json b/atomate/vasp/builders/examples/db.json
@@ -6,4 +6,4 @@
     "host": <<HOSTNAME>>,
     "port": <<PORT_NUM>>,
     "aliases": {}
-}
+}
diff --git a/atomate/vasp/builders/tasks_materials_settings.yaml b/atomate/vasp/builders/tasks_materials_settings.yaml
@@ -87,4 +87,4 @@ indexes:
   - "thermo.energy_per_atom"
   - "formula_pretty"
   - "formula_reduced_abc"
-  - "sg_number"
+  - "sg_number"
diff --git a/atomate/vasp/examples/standard_config/FW_config.yaml b/atomate/vasp/examples/standard_config/FW_config.yaml
@@ -1,5 +1,5 @@
-ADD_USER_PACKAGES: 
+ADD_USER_PACKAGES:
   - atomate.vasp.firetasks
 CONFIG_FILE_DIR: <<PATH_TO_CONFIG_DIR>>
 ECHO_TEST: <<ECHO_STR or delete this line>>
-QUEUE_UPDATE_INTERVAL: 5
+QUEUE_UPDATE_INTERVAL: 5
diff --git a/atomate/vasp/examples/standard_config/db.json b/atomate/vasp/examples/standard_config/db.json
@@ -6,4 +6,4 @@
     "host": <<HOSTNAME>>,
     "port": <<PORT_NUM>>,
     "aliases": {}
-}
+}
diff --git a/atomate/vasp/examples/standard_config/my_qadapter.yaml b/atomate/vasp/examples/standard_config/my_qadapter.yaml
@@ -9,4 +9,4 @@ account: matgen
 job_name: null
 pre_rocket: null
 post_rocket: null
-logdir: <<LOGDIR or null>>
+logdir: <<LOGDIR or null>>
diff --git a/atomate/vasp/firetasks/parse_outputs.py b/atomate/vasp/firetasks/parse_outputs.py
@@ -5,7 +5,6 @@
 from datetime import datetime
 
 import numpy as np
-import scipy
 from fireworks import FiretaskBase, FWAction, explicit_serialize
 from fireworks.utilities.fw_serializers import DATETIME_HANDLER
 from monty.json import MontyEncoder, jsanitize
diff --git a/atomate/vasp/workflows/base/library/README.md b/atomate/vasp/workflows/base/library/README.md
@@ -8,4 +8,3 @@ is intended to be simple and easy to modify.
 # What is the format of the workflows?
 
 The overall format is YAML. See the online atomate docs for more information.
-
diff --git a/atomate/vasp/workflows/base/library/bandstructure.yaml b/atomate/vasp/workflows/base/library/bandstructure.yaml
@@ -12,4 +12,4 @@ fireworks:
 - fw: atomate.vasp.fireworks.core.NonSCFFW
   params:
     parents: 1
-    mode: line
+    mode: line
diff --git a/atomate/vasp/workflows/base/library/bandstructure_boltztrap.yaml b/atomate/vasp/workflows/base/library/bandstructure_boltztrap.yaml
@@ -15,4 +15,4 @@ fireworks:
     mode: line
 - fw: atomate.vasp.fireworks.core.BoltztrapFW
   params:
-    parents: 2
+    parents: 2
diff --git a/atomate/vasp/workflows/base/library/bandstructure_hse_full.yaml b/atomate/vasp/workflows/base/library/bandstructure_hse_full.yaml
@@ -13,4 +13,4 @@ fireworks:
 - fw: atomate.vasp.fireworks.core.HSEBSFW
   params:
     parents: 1
-    mode: line
+    mode: line
diff --git a/atomate/vasp/workflows/base/library/bandstructure_hsegap.yaml b/atomate/vasp/workflows/base/library/bandstructure_hsegap.yaml
@@ -16,4 +16,4 @@ fireworks:
 - fw: atomate.vasp.fireworks.core.HSEBSFW
   params:
     parents: 3
-    mode: gap
+    mode: gap
diff --git a/atomate/vasp/workflows/base/library/bandstructure_no_opt.yaml b/atomate/vasp/workflows/base/library/bandstructure_no_opt.yaml
@@ -9,4 +9,4 @@ fireworks:
 - fw: atomate.vasp.fireworks.core.NonSCFFW
   params:
     parents: 0
-    mode: line
+    mode: line
diff --git a/atomate/vasp/workflows/base/library/dielectric_constant.yaml b/atomate/vasp/workflows/base/library/dielectric_constant.yaml
@@ -6,4 +6,4 @@ fireworks:
     ediffg: -0.05
 - fw: atomate.vasp.fireworks.core.DFPTFW
   params:
-    parents: 0
+    parents: 0
diff --git a/atomate/vasp/workflows/base/library/dielectric_constant_no_opt.yaml b/atomate/vasp/workflows/base/library/dielectric_constant_no_opt.yaml
@@ -3,4 +3,4 @@
 fireworks:
 - fw: atomate.vasp.fireworks.core.DFPTFW
   params:
-    copy_vasp_outputs: False
+    copy_vasp_outputs: False
diff --git a/atomate/vasp/workflows/base/library/magnetic_deformation.yaml b/atomate/vasp/workflows/base/library/magnetic_deformation.yaml
@@ -12,4 +12,4 @@ fireworks:
     name: "magnetic deformation optimize magnetic"
     override_default_vasp_params:
       user_incar_settings:
-        ISPIN: 2
+        ISPIN: 2
diff --git a/atomate/vasp/workflows/base/library/metagga_optimization.yaml b/atomate/vasp/workflows/base/library/metagga_optimization.yaml
@@ -15,4 +15,4 @@ fireworks:
     prev_calc_loc: True
     vasptodb_kwargs:
       store_volumetric_data: ["CHGCAR", "AECCAR0", "AECCAR2", "ELFCAR"]
-      parse_bader: False
+      parse_bader: False
diff --git a/atomate/vasp/workflows/base/library/neb.yaml b/atomate/vasp/workflows/base/library/neb.yaml
@@ -68,4 +68,4 @@ common_params:
   sort_tol: 0
   # Distance in Angstrom, used in calculating number of images.
   d_img: 0.7
-  neb_walltime: "10:00:00"  # set NEB walltime to 10 hours
+  neb_walltime: "10:00:00"  # set NEB walltime to 10 hours
diff --git a/atomate/vasp/workflows/base/library/optimize_only.yaml b/atomate/vasp/workflows/base/library/optimize_only.yaml
@@ -1,4 +1,4 @@
 # Optimize the structure (only)
 # Author: Anubhav Jain (ajain@lbl.gov)
 fireworks:
-- fw: atomate.vasp.fireworks.core.OptimizeFW
+- fw: atomate.vasp.fireworks.core.OptimizeFW
diff --git a/atomate/vasp/workflows/base/library/spinorbit_coupling.yaml b/atomate/vasp/workflows/base/library/spinorbit_coupling.yaml
@@ -10,4 +10,4 @@ fireworks:
     parents: 1
     saxis: [0, 0, 1]
     magmom: null
-    vasp_cmd: >>vasp_ncl<<
+    vasp_cmd: >>vasp_ncl<<
diff --git a/atomate/vasp/workflows/base/library/static_only.yaml b/atomate/vasp/workflows/base/library/static_only.yaml
@@ -1,4 +1,4 @@
 # A static run (only)
 # Author: Anubhav Jain (ajain@lbl.gov)
 fireworks:
-- fw: atomate.vasp.fireworks.core.StaticFW
+- fw: atomate.vasp.fireworks.core.StaticFW
diff --git a/atomate/vasp/workflows/base/library/transmuter.yaml b/atomate/vasp/workflows/base/library/transmuter.yaml
@@ -11,4 +11,3 @@ fireworks:
     transformation_params:
     - "scaling_matrix": [[2, 0, 0], [0, 2, 0], [0, 0, 2]]
     - "amplitude": 0.05
-
diff --git a/docs_rst/_static/nature.css b/docs_rst/_static/nature.css
diff --git a/docs_rst/advanced_stores.rst b/docs_rst/advanced_stores.rst

Original file line number	Diff line number	Diff line change
`@@ -1 +1 @@`
`1`		`-(see changelog in the docs)`
	`1`	`+(see changelog in the docs)`