pin numpy + pymatgen versions in setup.py + requirements.txt

Author: janosh

.circleci/config.yml

@@ -56,9 +56,6 @@ jobs:
             tar -zxvf vampire-5.0-linux.tar.gz
             export PATH=/root/atomate/linux/:$PATH
             pip install --quiet -r requirements.txt -r requirements-ci.txt
-            pip install git+https://github.com/materialsproject/pymatgen.git --upgrade
-            pip install git+https://github.com/materialsproject/custodian.git --upgrade
-            pip install git+https://github.com/materialsproject/fireworks.git --upgrade
             # Add executables and path.
             for EXEPATH in `pwd`/cmd_line/*/Linux_64bit; do export PATH=$PATH:$EXEPATH; done
             pip install --quiet -e .

requirements.txt

@@ -3,8 +3,8 @@ FireWorks==1.9.7
 maggma==0.29.2
 monty==2021.6.10
 networkx==2.5.1
-numpy==1.20.3
-pandas==1.2.4
+numpy>=1.20.3,<1.22.0
+pandas==1.2.5
 paramiko==2.7.2
 pydash==5.0.0
 pymatgen-analysis-diffusion==2021.4.29

setup.py

@@ -27,12 +27,12 @@
             "maggma>=0.26.0",
             "monty>=2.0.6",
             "networkx",
-            "numpy",
+            "numpy>=1.20.3,<1.22.0",
             "pandas",
             "paramiko",
             "pydash>=4.1.0",
             "pymatgen-analysis-diffusion>=2021.4.29",
-            "pymatgen>=2020.9.14",
+            "pymatgen>=2020.9.14,<=2022.0.10",
             "pyyaml>=5.1.2",
             "ruamel.yaml",
             "scipy",