Depedencies: remove upper limit and allow numpy~=1.17 (#4378)

The limit was introduced in `f5d6cba2baf0e7ca69b742f7e76d8a8bbcca85ae`
because of a broken pre-release. Now that a stable release is out, the
requirement is relax to allow newer versions as well. Note that we keep
the minimum requirement of `numpy==1.17` following AEP 003.

One change had to be applied in the code to make it compatible with newer
versions of `numpy`. In the legacy kpoints implementation, the entries
in `num_points` are of type `numpy.float64` for recent versions of
`numpy`, but need to be integers so they can be used for indexing in
`numpy.linspace()` calls.

.circleci/config.yml

@@ -13,9 +13,7 @@ jobs:
           keys:
             - cache-pip
 
-      - run: |
-          pip install numpy==1.17.4
-          pip install --user .[docs,tests]
+      - run: pip install --user .[docs,tests]
 
       - save_cache:
           key: cache-pip

.github/workflows/ci-code.yml

@@ -136,9 +136,7 @@ jobs:
         python-version: 3.8
 
     - name: Install python dependencies
-      run: |
-        pip install numpy==1.17.4
-        pip install -e .
+      run: pip install -e .
 
     - name: Run verdi
       run: |

.github/workflows/ci-style.yml

@@ -29,7 +29,6 @@ jobs:
 
     - name: Install python dependencies
       run: |
-        pip install numpy==1.17.4
         pip install -e .[all]
         pip freeze
 

.github/workflows/release.yml

@@ -27,7 +27,6 @@ jobs:
 
     - name: Install python dependencies
       run: |
-        pip install numpy==1.17.4
         pip install transifex-client sphinx-intl
         pip install -e .[docs,tests]
 

aiida/tools/data/array/kpoints/legacy.py

@@ -342,6 +342,10 @@ def _num_points_from_coordinates(path, point_coordinates, kpoint_distance=None):
     explicit_kpoints = [tuple(point_coordinates[path[0][0]])]
     labels = [(0, path[0][0])]
 
+    assert all([_.is_integer() for _ in num_points if isinstance(_, (float, numpy.float64))]
+               ), 'Could not determine number of points as a whole number. num_points={}'.format(num_points)
+    num_points = [int(_) for _ in num_points]
+
     for count_piece, i in enumerate(path):
         ini_label = i[0]
         end_label = i[1]

environment.yml

@@ -19,7 +19,7 @@ dependencies:
 - ipython~=7.0
 - jinja2~=2.10
 - kiwipy[rmq]~=0.5.5
-- numpy<1.18,~=1.17
+- numpy~=1.17
 - paramiko~=2.7
 - pika~=1.1
 - plumpy~=0.15.0

setup.json

@@ -34,7 +34,7 @@
         "ipython~=7.0",
         "jinja2~=2.10",
         "kiwipy[rmq]~=0.5.5",
-        "numpy~=1.17,<1.18",
+        "numpy~=1.17",
         "paramiko~=2.7",
         "pika~=1.1",
         "plumpy~=0.15.0",