diff --git a/.github/workflows/merge.yaml b/.github/workflows/merge.yaml index 80d1c15d..5ce05c84 100644 --- a/.github/workflows/merge.yaml +++ b/.github/workflows/merge.yaml @@ -13,7 +13,7 @@ # limitations under the License. # -name: .github Merge Workflow +name: Merge Workflow on: push: @@ -21,10 +21,14 @@ on: - master jobs: - Common-Merge: - uses: NWChemEx/.github/.github/workflows/common_merge.yaml@master + tag-commit: + uses: NWChemEx/.github/.github/workflows/tag.yaml@master + secrets: inherit + + deploy_nwx_docs: + uses: NWChemEx/.github/.github/workflows/deploy_nwx_docs.yaml@master with: - doc_target: 'chemcache_cxx_api' + doc_target: "chemcache_cxx_api" generate_module_docs: true secrets: inherit diff --git a/.github/workflows/pull_request.yaml b/.github/workflows/pull_request.yaml index 3d4e8a32..ed712e19 100644 --- a/.github/workflows/pull_request.yaml +++ b/.github/workflows/pull_request.yaml @@ -13,7 +13,7 @@ # limitations under the License. # -name: .github Pull Request Workflow +name: Pull Request Workflow on: pull_request: @@ -21,11 +21,17 @@ on: - master jobs: - Common-Pull-Request: - uses: NWChemEx/.github/.github/workflows/common_pull_request.yaml@master + check_formatting: + uses: NWChemEx/.github/.github/workflows/check_formatting.yaml@master + with: + license_config: ".github/.licenserc.yaml" + + test_nwx_docs: + uses: NWChemEx/.github/.github/workflows/test_nwx_docs.yaml@master + with: + doc_target: "chemcache_cxx_api" + + test_library: + uses: NWChemEx/.github/.github/workflows/test_nwx_library.yaml@master with: - config_file: '.github/.licenserc.yaml' - source_dir: 'include src tests' compilers: '["gcc-11", "clang-14"]' - doc_target: 'chemcache_cxx_api' - secrets: inherit diff --git a/reference_data/physical_data/format_nistmult.txt b/reference_data/physical_data/format_nistmult.txt index f1f47bb2..93cc72b2 100644 --- a/reference_data/physical_data/format_nistmult.txt +++ b/reference_data/physical_data/format_nistmult.txt @@ -2,31 +2,31 @@ #Author Ben Pritchard import sys import re -import mpmath as mp +import mpmath as mp -mp.dps=250 +mp.dps = 250 mp.mp.dps = 250 if len(sys.argv) != 2: - print("Usage: format_nist.py nistfile") - quit(1) - + print("Usage: format_nist.py nistfile") + quit(1) path = sys.argv[1] - atomre = re.compile(r'^(\d+) +(\w+) +([\[\]\w\d]+) +(\d+)(\w)(°?)([\d\/]+)') - # First 5 lines are comments -filelines = [ x.strip() for x in open(path).readlines() ] +filelines = [x.strip() for x in open(path).readlines()] for line in filelines[:5]: - print(line) + print(line) curatom = None for line in filelines[5:]: matomre = atomre.match(line) if matomre: - print("{:<5} {:<20} {:<5} {:<5}".format(matomre.group(1), matomre.group(3), matomre.group(4), matomre.group(5))) + print("{:<5} {:<20} {:<5} {:<5}".format(matomre.group(1), + matomre.group(3), + matomre.group(4), + matomre.group(5)))