Add model bug fix. #1468

Workflow file for this run

.github/workflows/action_build.yml at 8b6da9b

	name: JARVIS-Tools github action
	on: [push, pull_request]

	jobs:
	miniconda:
	name: Miniconda ${{ matrix.os }}
	runs-on: ${{ matrix.os }}
	strategy:
	matrix:
	os: ["ubuntu-latest"]
	steps:
	- uses: actions/checkout@v2
	- uses: conda-incubator/setup-miniconda@v2
	with:
	activate-environment: test
	environment-file: environment.yml
	python-version: "3.10"
	auto-activate-base: false
	- shell: bash -l {0}
	run: \|
	conda info
	conda list
	- name: Lint
	shell: bash -l {0}
	run: \|
	conda install flake8 pycodestyle pydocstyle
	flake8 --ignore E203,W503 --exclude=examples,tests --statistics --count --exit-zero jarvis
	pycodestyle --ignore E203,W503 --exclude=examples,testfiles jarvis
	pydocstyle --match-dir=core --match-dir=io --match-dir=io --match-dir=ai --match-dir=analysis --match-dir=db --match-dir=tasks --count jarvis

	- name: Run pytest
	shell: bash -l {0}
	run: \|
	conda install pytest coverage codecov
	python setup.py develop
	coverage run -m pytest
	coverage report -m -i
	codecov
	codecov --token="b61081a0-39de-44a8-8a9c-97d4be82af6d"
	rm POSCAR* *.png




	# name: JARVIS-Tools github action

	# on: [push, pull_request]

	# jobs:
	# checks:
	# name: Checks
	# runs-on: ubuntu-latest
	# defaults:
	# run:
	# shell: bash -l {0}
	# strategy:
	# matrix:
	# python-version: ["3.10"]
	# steps:
	# - uses: actions/checkout@v2
	# - name: Setup Python ${{ matrix.python-version }}
	# uses: actions/setup-python@v2
	# with:
	# python-version: ${{ matrix.python-version }}

	# - uses: actions/cache@v2
	# with:
	# path: ${{ env.pythonLocation }}
	# key: ${{ env.pythonLocation }}-${{ hashFiles('setup.py') }}-${{ hashFiles('dev-requirements.txt') }}

	# - name: Install requirements
	# run: \|
	# source ~/.bashrc
	# echo "begin: PATH=$PATH;"
	# find . -type f > before_test_files.txt
	# conda env create -f environment.yml
	# conda activate my_jarvis
	# conda install pandas numpy matplotlib phonopy scikit-learn --quiet
	# pip install --upgrade pip
	# pip install pycodestyle flake8 pydocstyle coverage pytest codecov qiskit==0.41.1
	# flake8 --ignore E203,W503 --exclude=examples,tests --statistics --count --exit-zero jarvis
	# pycodestyle --ignore E203,W503 --exclude=examples,testfiles jarvis
	# pydocstyle --match-dir=core --match-dir=io --match-dir=io --match-dir=ai --match-dir=analysis --match-dir=db --match-dir=tasks --count jarvis

	# #python setup.py develop
	# #pip install --upgrade --upgrade-strategy eager -r dev-requirements.txt -e .
	# #conda install -c ambermd pytraj
	# #pip install numpy scipy matplotlib
	# #pip install -r dev-requirements.txt

	# pip install -e .
	# echo 'CONDA LIST'
	# conda list

	# echo 'PIP FREEZE'
	# pip freeze

	# #echo 'PYTEST-COV'
	# #pytest --cov-config=.coveragerc --cov=jarvis -n 2

	# coverage run -m pytest
	# coverage report -m -i
	# codecov
	# codecov --token="b61081a0-39de-44a8-8a9c-97d4be82af6d"
	# find . -type f > after_test_files.txt
	# #comm -13 <(sort before_test_files.txt) <(sort after_test_files.txt) > new_files.txt
	# #cat new_files.txt \| xargs rm
	# #rm before_test_files.txt after_test_files.txt new_files.txt

	# # git clone https://github.com/QEF/q-e.git
	# # cd q-e
	# # ./configure
	# # make pw

	# jobs:
	# checks:
	# name: Checks
	# runs-on: ubuntu-latest
	# strategy:
	# matrix:
	# python-version: ["3.9","3.10"]
	# steps:
	# - uses: actions/checkout@v2
	# - name: Setup Python ${{ matrix.python-version }}
	# uses: actions/setup-python@v2
	# with:
	# python-version: ${{ matrix.python-version }}

	# - uses: actions/cache@v2
	# with:
	# path: ${{ env.pythonLocation }}
	# key: ${{ env.pythonLocation }}-${{ hashFiles('setup.py') }}-${{ hashFiles('dev-requirements.txt') }}

	# - name: Install requirements
	# run: \|
	# python setup.py develop
	# pip install --upgrade --upgrade-strategy eager -r dev-requirements.txt -e .
	# #conda install -c ambermd pytraj
	# echo 'CONDA LIST'
	# conda list

	# echo 'PIP FREEZE'
	# pip freeze

	# #echo 'PYTEST-COV'
	# #pytest --cov-config=.coveragerc --cov=jarvis -n 2


	# coverage run -m pytest
	# coverage report -m -i
	# codecov
	# codecov --token="b61081a0-39de-44a8-8a9c-97d4be82af6d"
	# # git clone https://github.com/QEF/q-e.git
	# # cd q-e
	# # ./configure
	# # make pw



	#jobs:
	# miniconda:
	# name: Miniconda ${{ matrix.os }}
	# runs-on: ${{ matrix.os }}
	# strategy:
	# matrix:
	# os: ["ubuntu-latest"]
	# steps:
	# - uses: actions/checkout@v2
	# - uses: conda-incubator/setup-miniconda@v2

	# with:
	# activate-environment: test

	# python-version: 3.8
	# auto-activate-base: false
	# - shell: bash -l {0}
	# run: \|
	# conda info
	# conda list

	# - uses: actions/cache@v2
	# with:
	# path: ~/.cache/pip
	# key: ${{ hashFiles('setup.py') }}-${{ hashFiles('dev-requirements.txt') }}

	# - name: Run pytest
	# shell: bash -l {0}
	# run: \|
	# python setup.py develop
	# #pip uninstall qiskit
	# # pip install qiskit ase numpy==1.18.5 scipy==1.4.1 matplotlib>=3.0.0 phonopy==2.8.1 coverage lightgbm==2.1.0 flask joblib networkx scikit-learn pandas pennylane==0.14.1 dgl tqdm codecov torch keras tensorflow==2.3.0 pytest pytest-cov bokeh pytest-xdist
	# # pip install git+https://github.com/aspuru-guzik-group/tequila.git
	# # pip install -r requirements-for-ci-only.txt
	# # pip install -r dev-requirements.txt
	# pip install --upgrade --upgrade-strategy eager -r dev-requirements.txt -e .
	# echo 'CONDA LIST'
	# conda list

	# echo 'PIP FREEZE'
	# pip freeze
	# #echo 'PYTEST-COV'
	# #pytest --cov-config=.coveragerc --cov=jarvis -n 2
	# coverage run -m pytest
	# coverage report -m
	# codecov
	# codecov --token="b61081a0-39de-44a8-8a9c-97d4be82af6d"
	# # git clone https://github.com/QEF/q-e.git
	# # cd q-e
	# # ./configure
	# # make pw

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Add model bug fix. #1468

Workflow file

Add model bug fix. #1468

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Workflow file for this run