diff --git a/.gitlab-ci.yml b/.gitlab-ci.yml new file mode 100644 index 0000000000000000000000000000000000000000..01d1847da3d204c857ee5f33edc6d5b429c6ee65 --- /dev/null +++ b/.gitlab-ci.yml @@ -0,0 +1,17 @@ +image: gitlab-registry.mpcdf.mpg.de/nomad-lab/atomic-features-package +stages: + - doc_builds +pages: + stage: doc_builds + script: + - cd atomic-features-package/docs/ + - make html + - mv _build/html/ ../../public/ + - cd ../../ + artifacts: + paths: + - public + only: + - master + - docs + - joss diff --git a/atomicfeaturespackage/atomicproperties/atomic_properties_matminer.py b/atomicfeaturespackage/atomicproperties/atomic_properties_matminer.py index a7ba98c9f067d4d8102125c6ac0db77dd9af55b1..1f946b1ac57495f6efce90d7cc28865367b1a481 100644 --- a/atomicfeaturespackage/atomicproperties/atomic_properties_matminer.py +++ b/atomicfeaturespackage/atomicproperties/atomic_properties_matminer.py @@ -20,7 +20,7 @@ method_list = [method for method in dir(atomic_properties_matminer) if (method.s ls = list(range(0,112)) -df = pd.DataFrame(index = ls,columns = method_list) +df = pd.DataFrame(index = ls,columns = method_list, dtype='object') diff --git a/atomicfeaturespackage/docs/README.md b/atomicfeaturespackage/docs/README.md index a30385ae2a917bde0d93c785b4fb78b71004bd36..782120e14752aed6415a7b4670116a1173ecf51b 100644 --- a/atomicfeaturespackage/docs/README.md +++ b/atomicfeaturespackage/docs/README.md @@ -5,9 +5,15 @@ Unified package that contains atomic-features from various sources like PYMATGEN **-------------------------------------------------------------------------------------------------------------------------------------------------------** # Getting Started -To install this package download it as tar.gz archive. Then use the following command +To install this package clone it using this following link: -```pip install ./<name-of-tar-package>.tar.gz``` +``git clone git@gitlab.mpcdf.mpg.de:nomad-lab/atomic-features-package.git`` + +Then use the following command to install it like any other python package + +```pip install ./atomic-features-package``` + +The above command will install this package and required dependencies like any standard python package **-------------------------------------------------------------------------------------------------------------------------------------------------------** # Importing this package modules in Jupyter notebook diff --git a/atomicfeaturespackage/docs/_build/latex/atomic-features-package.pdf b/atomicfeaturespackage/docs/_build/latex/atomic-features-package.pdf index 56b3b0fdc092652a61052d4947b508574bb3fa8c..5818396a85498123f8c3b3adcb1747848144bbf9 100644 Binary files a/atomicfeaturespackage/docs/_build/latex/atomic-features-package.pdf and b/atomicfeaturespackage/docs/_build/latex/atomic-features-package.pdf differ