diff --git a/custodian/__init__.py b/custodian/__init__.py index 21be879e..e080e44d 100644 --- a/custodian/__init__.py +++ b/custodian/__init__.py @@ -4,6 +4,6 @@ """ __author__ = "Shyue Ping Ong, William Davidson Richards, Stephen Dacek, Xiaohui Qu, Matthew Horton, Samuel M. Blau" -__version__ = "2022.5.17" +__version__ = "2022.5.26" from .custodian import Custodian diff --git a/docs/_modules/custodian/ansible/actions.html b/docs/_modules/custodian/ansible/actions.html index 594e6c8b..f06fb662 100644 --- a/docs/_modules/custodian/ansible/actions.html +++ b/docs/_modules/custodian/ansible/actions.html @@ -5,7 +5,7 @@ - custodian.ansible.actions — custodian 2022.5.17 documentation + custodian.ansible.actions — custodian 2022.5.26 documentation @@ -36,7 +36,7 @@

Navigation

  • modules |
    • -
  • custodian 2022.5.17 documentation »
    • +
  • custodian 2022.5.26 documentation »
  • Module code »
  • custodian.ansible.actions
    • diff --git a/docs/_modules/custodian/ansible/interpreter.html b/docs/_modules/custodian/ansible/interpreter.html index 228323b9..c2c3fd7a 100644 --- a/docs/_modules/custodian/ansible/interpreter.html +++ b/docs/_modules/custodian/ansible/interpreter.html @@ -5,7 +5,7 @@ - custodian.ansible.interpreter — custodian 2022.5.17 documentation + custodian.ansible.interpreter — custodian 2022.5.26 documentation @@ -36,7 +36,7 @@

    Navigation

  • modules |
    • -
  • custodian 2022.5.17 documentation »
    • +
  • custodian 2022.5.26 documentation »
  • Module code »
  • custodian.ansible.interpreter
    • diff --git a/docs/_modules/custodian/cli/converge_geometry.html b/docs/_modules/custodian/cli/converge_geometry.html index 824d5e88..29da928d 100644 --- a/docs/_modules/custodian/cli/converge_geometry.html +++ b/docs/_modules/custodian/cli/converge_geometry.html @@ -5,7 +5,7 @@ - custodian.cli.converge_geometry — custodian 2022.5.17 documentation + custodian.cli.converge_geometry — custodian 2022.5.26 documentation @@ -36,7 +36,7 @@

    Navigation

  • modules |
    • -
  • custodian 2022.5.17 documentation »
    • +
  • custodian 2022.5.26 documentation »
  • Module code »
  • custodian.cli.converge_geometry
    • diff --git a/docs/_modules/custodian/cli/converge_kpoints.html b/docs/_modules/custodian/cli/converge_kpoints.html index c2fe5bc3..3b5e4e38 100644 --- a/docs/_modules/custodian/cli/converge_kpoints.html +++ b/docs/_modules/custodian/cli/converge_kpoints.html @@ -5,7 +5,7 @@ - custodian.cli.converge_kpoints — custodian 2022.5.17 documentation + custodian.cli.converge_kpoints — custodian 2022.5.26 documentation @@ -36,7 +36,7 @@

    Navigation

  • modules |
    • -
  • custodian 2022.5.17 documentation »
    • +
  • custodian 2022.5.26 documentation »
  • Module code »
  • custodian.cli.converge_kpoints
    • diff --git a/docs/_modules/custodian/cli/cstdn.html b/docs/_modules/custodian/cli/cstdn.html index 945d6f05..6316cfac 100644 --- a/docs/_modules/custodian/cli/cstdn.html +++ b/docs/_modules/custodian/cli/cstdn.html @@ -5,7 +5,7 @@ - custodian.cli.cstdn — custodian 2022.5.17 documentation + custodian.cli.cstdn — custodian 2022.5.26 documentation @@ -36,7 +36,7 @@

    Navigation

  • modules |
    • -
  • custodian 2022.5.17 documentation »
    • +
  • custodian 2022.5.26 documentation »
  • Module code »
  • custodian.cli.cstdn
    • diff --git a/docs/_modules/custodian/cli/run_nwchem.html b/docs/_modules/custodian/cli/run_nwchem.html index e870ada4..a636bfc2 100644 --- a/docs/_modules/custodian/cli/run_nwchem.html +++ b/docs/_modules/custodian/cli/run_nwchem.html @@ -5,7 +5,7 @@ - custodian.cli.run_nwchem — custodian 2022.5.17 documentation + custodian.cli.run_nwchem — custodian 2022.5.26 documentation @@ -36,7 +36,7 @@

    Navigation

  • modules |
    • -
  • custodian 2022.5.17 documentation »
    • +
  • custodian 2022.5.26 documentation »
  • Module code »
  • custodian.cli.run_nwchem
    • diff --git a/docs/_modules/custodian/cli/run_vasp.html b/docs/_modules/custodian/cli/run_vasp.html index 29988f66..ffefaf27 100644 --- a/docs/_modules/custodian/cli/run_vasp.html +++ b/docs/_modules/custodian/cli/run_vasp.html @@ -5,7 +5,7 @@ - custodian.cli.run_vasp — custodian 2022.5.17 documentation + custodian.cli.run_vasp — custodian 2022.5.26 documentation @@ -36,7 +36,7 @@

    Navigation

  • modules |
    • -
  • custodian 2022.5.17 documentation »
    • +
  • custodian 2022.5.26 documentation »
  • Module code »
  • custodian.cli.run_vasp
    • diff --git a/docs/_modules/custodian/cp2k/handlers.html b/docs/_modules/custodian/cp2k/handlers.html index d777c03b..baef1426 100644 --- a/docs/_modules/custodian/cp2k/handlers.html +++ b/docs/_modules/custodian/cp2k/handlers.html @@ -5,7 +5,7 @@ - custodian.cp2k.handlers — custodian 2022.5.17 documentation + custodian.cp2k.handlers — custodian 2022.5.26 documentation @@ -36,7 +36,7 @@

    Navigation

  • modules |
    • -
  • custodian 2022.5.17 documentation »
    • +
  • custodian 2022.5.26 documentation »
  • Module code »
  • custodian.cp2k.handlers
    • diff --git a/docs/_modules/custodian/cp2k/interpreter.html b/docs/_modules/custodian/cp2k/interpreter.html index 62e2a0b3..d344f689 100644 --- a/docs/_modules/custodian/cp2k/interpreter.html +++ b/docs/_modules/custodian/cp2k/interpreter.html @@ -5,7 +5,7 @@ - custodian.cp2k.interpreter — custodian 2022.5.17 documentation + custodian.cp2k.interpreter — custodian 2022.5.26 documentation @@ -36,7 +36,7 @@

    Navigation

  • modules |
    • -
  • custodian 2022.5.17 documentation »
    • +
  • custodian 2022.5.26 documentation »
  • Module code »
  • custodian.cp2k.interpreter
    • diff --git a/docs/_modules/custodian/cp2k/jobs.html b/docs/_modules/custodian/cp2k/jobs.html index 9d402f29..bab43d6d 100644 --- a/docs/_modules/custodian/cp2k/jobs.html +++ b/docs/_modules/custodian/cp2k/jobs.html @@ -5,7 +5,7 @@ - custodian.cp2k.jobs — custodian 2022.5.17 documentation + custodian.cp2k.jobs — custodian 2022.5.26 documentation @@ -36,7 +36,7 @@

    Navigation

  • modules |
    • -
  • custodian 2022.5.17 documentation »
    • +
  • custodian 2022.5.26 documentation »
  • Module code »
  • custodian.cp2k.jobs
    • diff --git a/docs/_modules/custodian/cp2k/utils.html b/docs/_modules/custodian/cp2k/utils.html index ec5bec52..eccdf88a 100644 --- a/docs/_modules/custodian/cp2k/utils.html +++ b/docs/_modules/custodian/cp2k/utils.html @@ -5,7 +5,7 @@ - custodian.cp2k.utils — custodian 2022.5.17 documentation + custodian.cp2k.utils — custodian 2022.5.26 documentation @@ -36,7 +36,7 @@

    Navigation

  • modules |
    • -
  • custodian 2022.5.17 documentation »
    • +
  • custodian 2022.5.26 documentation »
  • Module code »
  • custodian.cp2k.utils
    • diff --git a/docs/_modules/custodian/cp2k/validators.html b/docs/_modules/custodian/cp2k/validators.html index 1bc98cc2..b79f644c 100644 --- a/docs/_modules/custodian/cp2k/validators.html +++ b/docs/_modules/custodian/cp2k/validators.html @@ -5,7 +5,7 @@ - custodian.cp2k.validators — custodian 2022.5.17 documentation + custodian.cp2k.validators — custodian 2022.5.26 documentation @@ -36,7 +36,7 @@

    Navigation

  • modules |
    • -
  • custodian 2022.5.17 documentation »
    • +
  • custodian 2022.5.26 documentation »
  • Module code »
  • custodian.cp2k.validators
    • diff --git a/docs/_modules/custodian/custodian.html b/docs/_modules/custodian/custodian.html index 98a71ac9..64d2c2a0 100644 --- a/docs/_modules/custodian/custodian.html +++ b/docs/_modules/custodian/custodian.html @@ -5,7 +5,7 @@ - custodian.custodian — custodian 2022.5.17 documentation + custodian.custodian — custodian 2022.5.26 documentation @@ -36,7 +36,7 @@

    Navigation

  • modules |
    • -
  • custodian 2022.5.17 documentation »
    • +
  • custodian 2022.5.26 documentation »
  • Module code »
  • custodian.custodian
    • diff --git a/docs/_modules/custodian/feff/handlers.html b/docs/_modules/custodian/feff/handlers.html index 4caab60f..07f9d567 100644 --- a/docs/_modules/custodian/feff/handlers.html +++ b/docs/_modules/custodian/feff/handlers.html @@ -5,7 +5,7 @@ - custodian.feff.handlers — custodian 2022.5.17 documentation + custodian.feff.handlers — custodian 2022.5.26 documentation @@ -36,7 +36,7 @@

    Navigation

  • modules |
    • -
  • custodian 2022.5.17 documentation »
    • +
  • custodian 2022.5.26 documentation »
  • Module code »
  • custodian.feff.handlers
    • diff --git a/docs/_modules/custodian/feff/interpreter.html b/docs/_modules/custodian/feff/interpreter.html index c4459906..2c635c9f 100644 --- a/docs/_modules/custodian/feff/interpreter.html +++ b/docs/_modules/custodian/feff/interpreter.html @@ -5,7 +5,7 @@ - custodian.feff.interpreter — custodian 2022.5.17 documentation + custodian.feff.interpreter — custodian 2022.5.26 documentation @@ -36,7 +36,7 @@

    Navigation

  • modules |
    • -
  • custodian 2022.5.17 documentation »
    • +
  • custodian 2022.5.26 documentation »
  • Module code »
  • custodian.feff.interpreter
    • diff --git a/docs/_modules/custodian/feff/jobs.html b/docs/_modules/custodian/feff/jobs.html index d37c2239..0e464c05 100644 --- a/docs/_modules/custodian/feff/jobs.html +++ b/docs/_modules/custodian/feff/jobs.html @@ -5,7 +5,7 @@ - custodian.feff.jobs — custodian 2022.5.17 documentation + custodian.feff.jobs — custodian 2022.5.26 documentation @@ -36,7 +36,7 @@

    Navigation

  • modules |
    • -
  • custodian 2022.5.17 documentation »
    • +
  • custodian 2022.5.26 documentation »
  • Module code »
  • custodian.feff.jobs
    • diff --git a/docs/_modules/custodian/lobster/handlers.html b/docs/_modules/custodian/lobster/handlers.html index cfb76c17..92c7252e 100644 --- a/docs/_modules/custodian/lobster/handlers.html +++ b/docs/_modules/custodian/lobster/handlers.html @@ -5,7 +5,7 @@ - custodian.lobster.handlers — custodian 2022.5.17 documentation + custodian.lobster.handlers — custodian 2022.5.26 documentation @@ -36,7 +36,7 @@

    Navigation

  • modules |
    • -
  • custodian 2022.5.17 documentation »
    • +
  • custodian 2022.5.26 documentation »
  • Module code »
  • custodian.lobster.handlers
    • diff --git a/docs/_modules/custodian/lobster/jobs.html b/docs/_modules/custodian/lobster/jobs.html index 99732a28..602550e5 100644 --- a/docs/_modules/custodian/lobster/jobs.html +++ b/docs/_modules/custodian/lobster/jobs.html @@ -5,7 +5,7 @@ - custodian.lobster.jobs — custodian 2022.5.17 documentation + custodian.lobster.jobs — custodian 2022.5.26 documentation @@ -36,7 +36,7 @@

    Navigation

  • modules |
    • -
  • custodian 2022.5.17 documentation »
    • +
  • custodian 2022.5.26 documentation »
  • Module code »
  • custodian.lobster.jobs
    • diff --git a/docs/_modules/custodian/nwchem/handlers.html b/docs/_modules/custodian/nwchem/handlers.html index 88b0f7b5..93fb2e3b 100644 --- a/docs/_modules/custodian/nwchem/handlers.html +++ b/docs/_modules/custodian/nwchem/handlers.html @@ -5,7 +5,7 @@ - custodian.nwchem.handlers — custodian 2022.5.17 documentation + custodian.nwchem.handlers — custodian 2022.5.26 documentation @@ -36,7 +36,7 @@

    Navigation

  • modules |
    • -
  • custodian 2022.5.17 documentation »
    • +
  • custodian 2022.5.26 documentation »
  • Module code »
  • custodian.nwchem.handlers
    • diff --git a/docs/_modules/custodian/nwchem/jobs.html b/docs/_modules/custodian/nwchem/jobs.html index e9909bf3..03f7fa81 100644 --- a/docs/_modules/custodian/nwchem/jobs.html +++ b/docs/_modules/custodian/nwchem/jobs.html @@ -5,7 +5,7 @@ - custodian.nwchem.jobs — custodian 2022.5.17 documentation + custodian.nwchem.jobs — custodian 2022.5.26 documentation @@ -36,7 +36,7 @@

    Navigation

  • modules |
    • -
  • custodian 2022.5.17 documentation »
    • +
  • custodian 2022.5.26 documentation »
  • Module code »
  • custodian.nwchem.jobs
    • diff --git a/docs/_modules/custodian/qchem/utils.html b/docs/_modules/custodian/qchem/utils.html index e9ba627b..1e08efad 100644 --- a/docs/_modules/custodian/qchem/utils.html +++ b/docs/_modules/custodian/qchem/utils.html @@ -5,7 +5,7 @@ - custodian.qchem.utils — custodian 2022.5.17 documentation + custodian.qchem.utils — custodian 2022.5.26 documentation @@ -36,7 +36,7 @@

    Navigation

  • modules |
    • -
  • custodian 2022.5.17 documentation »
    • +
  • custodian 2022.5.26 documentation »
  • Module code »
  • custodian.qchem.utils
    • diff --git a/docs/_modules/custodian/utils.html b/docs/_modules/custodian/utils.html index e69d3984..4c48909f 100644 --- a/docs/_modules/custodian/utils.html +++ b/docs/_modules/custodian/utils.html @@ -5,7 +5,7 @@ - custodian.utils — custodian 2022.5.17 documentation + custodian.utils — custodian 2022.5.26 documentation @@ -36,7 +36,7 @@

    Navigation

  • modules |
    • -
  • custodian 2022.5.17 documentation »
    • +
  • custodian 2022.5.26 documentation »
  • Module code »
  • custodian.utils
    • diff --git a/docs/_modules/custodian/vasp/handlers.html b/docs/_modules/custodian/vasp/handlers.html index 0e1446b1..5cbe4f27 100644 --- a/docs/_modules/custodian/vasp/handlers.html +++ b/docs/_modules/custodian/vasp/handlers.html @@ -5,7 +5,7 @@ - custodian.vasp.handlers — custodian 2022.5.17 documentation + custodian.vasp.handlers — custodian 2022.5.26 documentation @@ -36,7 +36,7 @@

    Navigation

  • modules |
    • -
  • custodian 2022.5.17 documentation »
    • +
  • custodian 2022.5.26 documentation »
  • Module code »
  • custodian.vasp.handlers
    • diff --git a/docs/_modules/custodian/vasp/interpreter.html b/docs/_modules/custodian/vasp/interpreter.html index b991efc1..cb39a35d 100644 --- a/docs/_modules/custodian/vasp/interpreter.html +++ b/docs/_modules/custodian/vasp/interpreter.html @@ -5,7 +5,7 @@ - custodian.vasp.interpreter — custodian 2022.5.17 documentation + custodian.vasp.interpreter — custodian 2022.5.26 documentation @@ -36,7 +36,7 @@

    Navigation

  • modules |
    • -
  • custodian 2022.5.17 documentation »
    • +
  • custodian 2022.5.26 documentation »
  • Module code »
  • custodian.vasp.interpreter
    • diff --git a/docs/_modules/custodian/vasp/jobs.html b/docs/_modules/custodian/vasp/jobs.html index 54705339..435d686f 100644 --- a/docs/_modules/custodian/vasp/jobs.html +++ b/docs/_modules/custodian/vasp/jobs.html @@ -5,7 +5,7 @@ - custodian.vasp.jobs — custodian 2022.5.17 documentation + custodian.vasp.jobs — custodian 2022.5.26 documentation @@ -36,7 +36,7 @@

    Navigation

  • modules |
    • -
  • custodian 2022.5.17 documentation »
    • +
  • custodian 2022.5.26 documentation »
  • Module code »
  • custodian.vasp.jobs
    • diff --git a/docs/_modules/custodian/vasp/validators.html b/docs/_modules/custodian/vasp/validators.html index a9edbbdb..2eddbf63 100644 --- a/docs/_modules/custodian/vasp/validators.html +++ b/docs/_modules/custodian/vasp/validators.html @@ -5,7 +5,7 @@ - custodian.vasp.validators — custodian 2022.5.17 documentation + custodian.vasp.validators — custodian 2022.5.26 documentation @@ -36,7 +36,7 @@

    Navigation

  • modules |
    • -
  • custodian 2022.5.17 documentation »
    • +
  • custodian 2022.5.26 documentation »
  • Module code »
  • custodian.vasp.validators
    • diff --git a/docs/_modules/index.html b/docs/_modules/index.html index c8e008f2..4c3625ff 100644 --- a/docs/_modules/index.html +++ b/docs/_modules/index.html @@ -5,7 +5,7 @@ - Overview: module code — custodian 2022.5.17 documentation + Overview: module code — custodian 2022.5.26 documentation @@ -36,7 +36,7 @@

    Navigation

  • modules |
    • -
  • custodian 2022.5.17 documentation »
    • +
  • custodian 2022.5.26 documentation »
  • Overview: module code
    • diff --git a/docs/_static/documentation_options.js b/docs/_static/documentation_options.js index e00b69bb..0b2a2c44 100644 --- a/docs/_static/documentation_options.js +++ b/docs/_static/documentation_options.js @@ -1,6 +1,6 @@ var DOCUMENTATION_OPTIONS = { URL_ROOT: document.getElementById("documentation_options").getAttribute('data-url_root'), - VERSION: '2022.5.17', + VERSION: '2022.5.26', LANGUAGE: 'None', COLLAPSE_INDEX: false, BUILDER: 'html', diff --git a/docs/_themes/README.html b/docs/_themes/README.html index 784e9523..2e3cc9bb 100644 --- a/docs/_themes/README.html +++ b/docs/_themes/README.html @@ -6,7 +6,7 @@ - krTheme Sphinx Style — custodian 2022.5.17 documentation + krTheme Sphinx Style — custodian 2022.5.26 documentation @@ -37,7 +37,7 @@

    Navigation

  • modules |
    • -
  • custodian 2022.5.17 documentation »
    • +
  • custodian 2022.5.26 documentation »
  • krTheme Sphinx Style
    • diff --git a/docs/changelog.html b/docs/changelog.html index a46da1fb..4f5d1316 100644 --- a/docs/changelog.html +++ b/docs/changelog.html @@ -6,7 +6,7 @@ - Change Log — custodian 2022.5.17 documentation + Change Log — custodian 2022.5.26 documentation @@ -37,7 +37,7 @@

    Navigation

  • modules |
    • -
  • custodian 2022.5.17 documentation »
    • +
  • custodian 2022.5.26 documentation »
  • Change Log
    • @@ -49,6 +49,12 @@

    Navigation

    Change Log

    +
    +

    v2022.5.26

    + +

    v2022.5.17

    diff --git a/docs/custodian.feff.html b/docs/custodian.feff.html index 2d64d908..d77bd5a6 100644 --- a/docs/custodian.feff.html +++ b/docs/custodian.feff.html @@ -6,7 +6,7 @@ - custodian.feff package — custodian 2022.5.17 documentation + custodian.feff package — custodian 2022.5.26 documentation @@ -37,7 +37,7 @@

    Navigation

  • modules |
    • -
  • custodian 2022.5.17 documentation »
    • +
  • custodian 2022.5.26 documentation »
  • custodian.feff package
    • diff --git a/docs/custodian.html b/docs/custodian.html index 14799745..cb6593a4 100644 --- a/docs/custodian.html +++ b/docs/custodian.html @@ -6,7 +6,7 @@ - custodian package — custodian 2022.5.17 documentation + custodian package — custodian 2022.5.26 documentation @@ -37,7 +37,7 @@

    Navigation

  • modules |
    • -
  • custodian 2022.5.17 documentation »
    • +
  • custodian 2022.5.26 documentation »
  • custodian package
    • diff --git a/docs/custodian.lobster.html b/docs/custodian.lobster.html index a079c9cd..1eecdebe 100644 --- a/docs/custodian.lobster.html +++ b/docs/custodian.lobster.html @@ -6,7 +6,7 @@ - custodian.lobster package — custodian 2022.5.17 documentation + custodian.lobster package — custodian 2022.5.26 documentation @@ -37,7 +37,7 @@

    Navigation

  • modules |
    • -
  • custodian 2022.5.17 documentation »
    • +
  • custodian 2022.5.26 documentation »
  • custodian.lobster package
    • diff --git a/docs/custodian.nwchem.html b/docs/custodian.nwchem.html index 88dcc352..7ef0786b 100644 --- a/docs/custodian.nwchem.html +++ b/docs/custodian.nwchem.html @@ -6,7 +6,7 @@ - custodian.nwchem package — custodian 2022.5.17 documentation + custodian.nwchem package — custodian 2022.5.26 documentation @@ -37,7 +37,7 @@

    Navigation

  • modules |
    • -
  • custodian 2022.5.17 documentation »
    • +
  • custodian 2022.5.26 documentation »
  • custodian.nwchem package
    • diff --git a/docs/custodian.qchem.html b/docs/custodian.qchem.html index 8faf0967..4f56949a 100644 --- a/docs/custodian.qchem.html +++ b/docs/custodian.qchem.html @@ -6,7 +6,7 @@ - custodian.qchem package — custodian 2022.5.17 documentation + custodian.qchem package — custodian 2022.5.26 documentation @@ -37,7 +37,7 @@

    Navigation

  • modules |
    • -
  • custodian 2022.5.17 documentation »
    • +
  • custodian 2022.5.26 documentation »
  • custodian.qchem package
    • diff --git a/docs/custodian.vasp.html b/docs/custodian.vasp.html index 637fd4b9..aa0abcbc 100644 --- a/docs/custodian.vasp.html +++ b/docs/custodian.vasp.html @@ -6,7 +6,7 @@ - custodian.vasp package — custodian 2022.5.17 documentation + custodian.vasp package — custodian 2022.5.26 documentation @@ -37,7 +37,7 @@

    Navigation

  • modules |
    • -
  • custodian 2022.5.17 documentation »
    • +
  • custodian 2022.5.26 documentation »
  • custodian.vasp package
    • diff --git a/docs/genindex.html b/docs/genindex.html index 86feae6e..d3129572 100644 --- a/docs/genindex.html +++ b/docs/genindex.html @@ -5,7 +5,7 @@ - Index — custodian 2022.5.17 documentation + Index — custodian 2022.5.26 documentation @@ -36,7 +36,7 @@

    Navigation

  • modules |
    • -
  • custodian 2022.5.17 documentation »
    • +
  • custodian 2022.5.26 documentation »
  • Index
    • diff --git a/docs/index.html b/docs/index.html index 7164f7d1..f8942d99 100644 --- a/docs/index.html +++ b/docs/index.html @@ -6,7 +6,7 @@ - Custodian — custodian 2022.5.17 documentation + Custodian — custodian 2022.5.26 documentation @@ -37,7 +37,7 @@

    Navigation

  • modules |
    • -
  • custodian 2022.5.17 documentation »
    • +
  • custodian 2022.5.26 documentation »
  • Custodian
    • diff --git a/docs/modules.html b/docs/modules.html index 2d3de83a..e346040e 100644 --- a/docs/modules.html +++ b/docs/modules.html @@ -6,7 +6,7 @@ - custodian — custodian 2022.5.17 documentation + custodian — custodian 2022.5.26 documentation @@ -37,7 +37,7 @@

    Navigation

  • modules |
    • -
  • custodian 2022.5.17 documentation »
    • +
  • custodian 2022.5.26 documentation »
  • custodian
    • diff --git a/docs/objects.inv b/docs/objects.inv index aec55f76..5b22a57c 100644 Binary files a/docs/objects.inv and b/docs/objects.inv differ diff --git a/docs/py-modindex.html b/docs/py-modindex.html index b3d44249..20a76298 100644 --- a/docs/py-modindex.html +++ b/docs/py-modindex.html @@ -5,7 +5,7 @@ - Python Module Index — custodian 2022.5.17 documentation + Python Module Index — custodian 2022.5.26 documentation @@ -39,7 +39,7 @@

    Navigation

  • modules |
    • -
  • custodian 2022.5.17 documentation »
    • +
  • custodian 2022.5.26 documentation »
  • Python Module Index
    • diff --git a/docs/search.html b/docs/search.html index 87e19d16..5b462e61 100644 --- a/docs/search.html +++ b/docs/search.html @@ -5,7 +5,7 @@ - Search — custodian 2022.5.17 documentation + Search — custodian 2022.5.26 documentation @@ -42,7 +42,7 @@

    Navigation

  • modules |
    • -
  • custodian 2022.5.17 documentation »
    • +
  • custodian 2022.5.26 documentation »
  • Search
    • diff --git a/docs/searchindex.js b/docs/searchindex.js index b98f92fc..4936e21d 100644 --- a/docs/searchindex.js +++ b/docs/searchindex.js @@ -1 +1 @@ -Search.setIndex({docnames:["_themes/README","changelog","custodian","custodian.ansible","custodian.cli","custodian.cp2k","custodian.feff","custodian.lobster","custodian.nwchem","custodian.qchem","custodian.vasp","index","modules"],envversion:{"sphinx.domains.c":2,"sphinx.domains.changeset":1,"sphinx.domains.citation":1,"sphinx.domains.cpp":5,"sphinx.domains.index":1,"sphinx.domains.javascript":2,"sphinx.domains.math":2,"sphinx.domains.python":3,"sphinx.domains.rst":2,"sphinx.domains.std":2,"sphinx.ext.viewcode":1,sphinx:56},filenames:["_themes/README.rst","changelog.rst","custodian.rst","custodian.ansible.rst","custodian.cli.rst","custodian.cp2k.rst","custodian.feff.rst","custodian.lobster.rst","custodian.nwchem.rst","custodian.qchem.rst","custodian.vasp.rst","index.rst","modules.rst"],objects:{"":[[2,0,0,"-","custodian"]],"custodian.ansible":[[3,0,0,"-","actions"],[3,0,0,"-","interpreter"]],"custodian.ansible.actions":[[3,1,1,"","DictActions"],[3,1,1,"","FileActions"],[3,3,1,"","get_nested_dict"]],"custodian.ansible.actions.DictActions":[[3,2,1,"","add_to_set"],[3,2,1,"","inc"],[3,2,1,"","pop"],[3,2,1,"","pull"],[3,2,1,"","pull_all"],[3,2,1,"","push"],[3,2,1,"","push_all"],[3,2,1,"","rename"],[3,2,1,"","set"],[3,2,1,"","unset"]],"custodian.ansible.actions.FileActions":[[3,2,1,"","file_copy"],[3,2,1,"","file_create"],[3,2,1,"","file_delete"],[3,2,1,"","file_modify"],[3,2,1,"","file_move"]],"custodian.ansible.interpreter":[[3,1,1,"","Modder"]],"custodian.ansible.interpreter.Modder":[[3,2,1,"","modify"],[3,2,1,"","modify_object"]],"custodian.cli":[[4,0,0,"-","converge_geometry"],[4,0,0,"-","converge_kpoints"],[4,0,0,"-","cstdn"],[4,0,0,"-","run_nwchem"],[4,0,0,"-","run_vasp"]],"custodian.cli.converge_geometry":[[4,3,1,"","do_run"],[4,3,1,"","get_runs"]],"custodian.cli.converge_kpoints":[[4,3,1,"","do_run"],[4,3,1,"","get_runs"],[4,3,1,"","main"]],"custodian.cli.cstdn":[[4,3,1,"","main"],[4,3,1,"","print_example"],[4,3,1,"","run"]],"custodian.cli.run_nwchem":[[4,3,1,"","do_run"],[4,3,1,"","main"]],"custodian.cli.run_vasp":[[4,3,1,"","do_run"],[4,3,1,"","get_jobs"],[4,3,1,"","load_class"],[4,3,1,"","main"]],"custodian.cp2k":[[5,0,0,"-","handlers"],[5,0,0,"-","interpreter"],[5,0,0,"-","jobs"],[5,0,0,"-","utils"],[5,0,0,"-","validators"]],"custodian.cp2k.handlers":[[5,1,1,"","AbortHandler"],[5,1,1,"","DivergingScfErrorHandler"],[5,1,1,"","FrozenJobErrorHandler"],[5,1,1,"","NumericalPrecisionHandler"],[5,1,1,"","StdErrHandler"],[5,1,1,"","UnconvergedRelaxationErrorHandler"],[5,1,1,"","UnconvergedScfErrorHandler"],[5,1,1,"","WalltimeHandler"]],"custodian.cp2k.handlers.AbortHandler":[[5,2,1,"","check"],[5,2,1,"","correct"],[5,4,1,"","is_monitor"],[5,4,1,"","is_terminating"]],"custodian.cp2k.handlers.DivergingScfErrorHandler":[[5,2,1,"","check"],[5,2,1,"","correct"],[5,4,1,"","is_monitor"]],"custodian.cp2k.handlers.FrozenJobErrorHandler":[[5,2,1,"","check"],[5,2,1,"","correct"],[5,4,1,"","is_monitor"]],"custodian.cp2k.handlers.NumericalPrecisionHandler":[[5,2,1,"","check"],[5,2,1,"","correct"],[5,4,1,"","is_monitor"]],"custodian.cp2k.handlers.StdErrHandler":[[5,2,1,"","check"],[5,2,1,"","correct"],[5,4,1,"","error_msgs"],[5,4,1,"","is_monitor"],[5,4,1,"","raises_runtime_error"]],"custodian.cp2k.handlers.UnconvergedRelaxationErrorHandler":[[5,2,1,"","check"],[5,2,1,"","correct"],[5,4,1,"","is_monitor"]],"custodian.cp2k.handlers.UnconvergedScfErrorHandler":[[5,2,1,"","check"],[5,2,1,"","correct"],[5,4,1,"","is_monitor"]],"custodian.cp2k.handlers.WalltimeHandler":[[5,2,1,"","check"],[5,2,1,"","correct"],[5,4,1,"","is_monitor"],[5,4,1,"","is_terminating"],[5,4,1,"","raises_runtime_error"]],"custodian.cp2k.interpreter":[[5,1,1,"","Cp2kModder"]],"custodian.cp2k.interpreter.Cp2kModder":[[5,2,1,"","apply_actions"]],"custodian.cp2k.jobs":[[5,1,1,"","Cp2kJob"]],"custodian.cp2k.jobs.Cp2kJob":[[5,2,1,"","double_job"],[5,2,1,"","gga_static_to_hybrid"],[5,2,1,"","postprocess"],[5,2,1,"","pre_screen_hybrid"],[5,2,1,"","run"],[5,2,1,"","setup"],[5,2,1,"","terminate"]],"custodian.cp2k.utils":[[5,3,1,"","activate_diag"],[5,3,1,"","activate_ot"],[5,3,1,"","can_use_ot"],[5,3,1,"","cleanup_input"],[5,3,1,"","get_conv"],[5,3,1,"","restart"],[5,3,1,"","tail"]],"custodian.cp2k.validators":[[5,1,1,"","Cp2kOutputValidator"],[5,1,1,"","Cp2kValidator"]],"custodian.cp2k.validators.Cp2kOutputValidator":[[5,2,1,"","check"],[5,5,1,"","exit"],[5,5,1,"","kill"],[5,5,1,"","no_children"]],"custodian.cp2k.validators.Cp2kValidator":[[5,2,1,"","check"],[5,5,1,"","exit"],[5,5,1,"","kill"],[5,5,1,"","no_children"]],"custodian.custodian":[[2,1,1,"","Custodian"],[2,6,1,"","CustodianError"],[2,1,1,"","ErrorHandler"],[2,1,1,"","Job"],[2,6,1,"","MaxCorrectionsError"],[2,6,1,"","MaxCorrectionsPerHandlerError"],[2,6,1,"","MaxCorrectionsPerJobError"],[2,6,1,"","NonRecoverableError"],[2,6,1,"","ReturnCodeError"],[2,6,1,"","ValidationError"],[2,1,1,"","Validator"]],"custodian.custodian.Custodian":[[2,4,1,"","LOG_FILE"],[2,2,1,"","from_spec"],[2,2,1,"","run"],[2,2,1,"","run_interrupted"]],"custodian.custodian.ErrorHandler":[[2,2,1,"","check"],[2,2,1,"","correct"],[2,4,1,"","is_monitor"],[2,4,1,"","is_terminating"],[2,4,1,"","max_num_corrections"],[2,5,1,"","n_applied_corrections"],[2,4,1,"","raise_on_max"],[2,4,1,"","raises_runtime_error"]],"custodian.custodian.Job":[[2,5,1,"","name"],[2,2,1,"","postprocess"],[2,2,1,"","run"],[2,2,1,"","setup"],[2,2,1,"","terminate"]],"custodian.custodian.Validator":[[2,2,1,"","check"]],"custodian.feff":[[6,0,0,"-","handlers"],[6,0,0,"-","interpreter"],[6,0,0,"-","jobs"]],"custodian.feff.handlers":[[6,1,1,"","UnconvergedErrorHandler"]],"custodian.feff.handlers.UnconvergedErrorHandler":[[6,2,1,"","check"],[6,2,1,"","correct"],[6,4,1,"","is_monitor"]],"custodian.feff.interpreter":[[6,1,1,"","FeffModder"]],"custodian.feff.interpreter.FeffModder":[[6,2,1,"","apply_actions"]],"custodian.feff.jobs":[[6,1,1,"","FeffJob"]],"custodian.feff.jobs.FeffJob":[[6,2,1,"","postprocess"],[6,2,1,"","run"],[6,2,1,"","setup"]],"custodian.lobster":[[7,0,0,"-","handlers"],[7,0,0,"-","jobs"]],"custodian.lobster.handlers":[[7,1,1,"","ChargeSpillingValidator"],[7,1,1,"","EnoughBandsValidator"],[7,1,1,"","LobsterFilesValidator"]],"custodian.lobster.handlers.ChargeSpillingValidator":[[7,2,1,"","check"]],"custodian.lobster.handlers.EnoughBandsValidator":[[7,2,1,"","check"]],"custodian.lobster.handlers.LobsterFilesValidator":[[7,2,1,"","check"]],"custodian.lobster.jobs":[[7,1,1,"","LobsterJob"]],"custodian.lobster.jobs.LobsterJob":[[7,2,1,"","postprocess"],[7,2,1,"","run"],[7,2,1,"","setup"]],"custodian.nwchem":[[8,0,0,"-","handlers"],[8,0,0,"-","jobs"]],"custodian.nwchem.handlers":[[8,1,1,"","NwchemErrorHandler"]],"custodian.nwchem.handlers.NwchemErrorHandler":[[8,2,1,"","check"],[8,2,1,"","correct"]],"custodian.nwchem.jobs":[[8,1,1,"","NwchemJob"]],"custodian.nwchem.jobs.NwchemJob":[[8,2,1,"","postprocess"],[8,2,1,"","run"],[8,2,1,"","setup"]],"custodian.qchem":[[9,0,0,"-","utils"]],"custodian.qchem.utils":[[9,3,1,"","perturb_coordinates"],[9,3,1,"","vector_list_diff"]],"custodian.utils":[[2,3,1,"","backup"],[2,3,1,"","get_execution_host_info"]],"custodian.vasp":[[10,0,0,"-","handlers"],[10,0,0,"-","interpreter"],[10,0,0,"-","jobs"],[10,0,0,"-","validators"]],"custodian.vasp.handlers":[[10,1,1,"","AliasingErrorHandler"],[10,1,1,"","CheckpointHandler"],[10,1,1,"","DriftErrorHandler"],[10,1,1,"","FrozenJobErrorHandler"],[10,1,1,"","IncorrectSmearingHandler"],[10,1,1,"","LargeSigmaHandler"],[10,1,1,"","LrfCommutatorHandler"],[10,1,1,"","MeshSymmetryErrorHandler"],[10,1,1,"","NonConvergingErrorHandler"],[10,1,1,"","PositiveEnergyErrorHandler"],[10,1,1,"","PotimErrorHandler"],[10,1,1,"","ScanMetalHandler"],[10,1,1,"","StdErrHandler"],[10,1,1,"","StoppedRunHandler"],[10,1,1,"","UnconvergedErrorHandler"],[10,1,1,"","VaspErrorHandler"],[10,1,1,"","WalltimeHandler"]],"custodian.vasp.handlers.AliasingErrorHandler":[[10,2,1,"","check"],[10,2,1,"","correct"],[10,4,1,"","error_msgs"],[10,4,1,"","is_monitor"]],"custodian.vasp.handlers.CheckpointHandler":[[10,2,1,"","check"],[10,2,1,"","correct"],[10,4,1,"","is_monitor"],[10,4,1,"","is_terminating"]],"custodian.vasp.handlers.DriftErrorHandler":[[10,2,1,"","check"],[10,2,1,"","correct"]],"custodian.vasp.handlers.FrozenJobErrorHandler":[[10,2,1,"","check"],[10,2,1,"","correct"],[10,4,1,"","is_monitor"]],"custodian.vasp.handlers.IncorrectSmearingHandler":[[10,2,1,"","check"],[10,2,1,"","correct"],[10,4,1,"","is_monitor"]],"custodian.vasp.handlers.LargeSigmaHandler":[[10,2,1,"","check"],[10,2,1,"","correct"],[10,4,1,"","is_monitor"]],"custodian.vasp.handlers.LrfCommutatorHandler":[[10,2,1,"","check"],[10,2,1,"","correct"],[10,4,1,"","error_msgs"],[10,4,1,"","is_monitor"]],"custodian.vasp.handlers.MeshSymmetryErrorHandler":[[10,2,1,"","check"],[10,2,1,"","correct"],[10,4,1,"","is_monitor"]],"custodian.vasp.handlers.NonConvergingErrorHandler":[[10,2,1,"","check"],[10,2,1,"","correct"],[10,2,1,"","from_dict"],[10,4,1,"","is_monitor"]],"custodian.vasp.handlers.PositiveEnergyErrorHandler":[[10,2,1,"","check"],[10,2,1,"","correct"],[10,4,1,"","is_monitor"]],"custodian.vasp.handlers.PotimErrorHandler":[[10,2,1,"","check"],[10,2,1,"","correct"],[10,4,1,"","is_monitor"]],"custodian.vasp.handlers.ScanMetalHandler":[[10,2,1,"","check"],[10,2,1,"","correct"],[10,4,1,"","is_monitor"]],"custodian.vasp.handlers.StdErrHandler":[[10,2,1,"","check"],[10,2,1,"","correct"],[10,4,1,"","error_msgs"],[10,4,1,"","is_monitor"]],"custodian.vasp.handlers.StoppedRunHandler":[[10,2,1,"","check"],[10,2,1,"","correct"],[10,4,1,"","is_monitor"],[10,4,1,"","is_terminating"]],"custodian.vasp.handlers.UnconvergedErrorHandler":[[10,2,1,"","check"],[10,2,1,"","correct"],[10,4,1,"","is_monitor"]],"custodian.vasp.handlers.VaspErrorHandler":[[10,2,1,"","check"],[10,2,1,"","correct"],[10,4,1,"","error_msgs"],[10,4,1,"","is_monitor"]],"custodian.vasp.handlers.WalltimeHandler":[[10,2,1,"","check"],[10,2,1,"","correct"],[10,4,1,"","is_monitor"],[10,4,1,"","is_terminating"],[10,4,1,"","raises_runtime_error"]],"custodian.vasp.interpreter":[[10,1,1,"","VaspModder"]],"custodian.vasp.interpreter.VaspModder":[[10,2,1,"","apply_actions"]],"custodian.vasp.jobs":[[10,1,1,"","GenerateVaspInputJob"],[10,1,1,"","VaspJob"],[10,1,1,"","VaspNEBJob"]],"custodian.vasp.jobs.GenerateVaspInputJob":[[10,2,1,"","postprocess"],[10,2,1,"","run"],[10,2,1,"","setup"]],"custodian.vasp.jobs.VaspJob":[[10,2,1,"","constrained_opt_run"],[10,2,1,"","double_relaxation_run"],[10,2,1,"","full_opt_run"],[10,2,1,"","metagga_opt_run"],[10,2,1,"","postprocess"],[10,2,1,"","run"],[10,2,1,"","setup"],[10,2,1,"","terminate"]],"custodian.vasp.jobs.VaspNEBJob":[[10,2,1,"","postprocess"],[10,2,1,"","run"],[10,2,1,"","setup"]],"custodian.vasp.validators":[[10,1,1,"","VaspAECCARValidator"],[10,1,1,"","VaspFilesValidator"],[10,1,1,"","VaspNpTMDValidator"],[10,1,1,"","VasprunXMLValidator"],[10,3,1,"","check_broken_chgcar"]],"custodian.vasp.validators.VaspAECCARValidator":[[10,2,1,"","check"]],"custodian.vasp.validators.VaspFilesValidator":[[10,2,1,"","check"]],"custodian.vasp.validators.VaspNpTMDValidator":[[10,2,1,"","check"]],"custodian.vasp.validators.VasprunXMLValidator":[[10,2,1,"","check"]],custodian:[[3,0,0,"-","ansible"],[4,0,0,"-","cli"],[5,0,0,"-","cp2k"],[2,0,0,"-","custodian"],[6,0,0,"-","feff"],[7,0,0,"-","lobster"],[8,0,0,"-","nwchem"],[9,0,0,"-","qchem"],[2,0,0,"-","utils"],[10,0,0,"-","vasp"]]},objnames:{"0":["py","module","Python module"],"1":["py","class","Python class"],"2":["py","method","Python method"],"3":["py","function","Python function"],"4":["py","attribute","Python attribute"],"5":["py","property","Python property"],"6":["py","exception","Python exception"]},objtypes:{"0":"py:module","1":"py:class","2":"py:method","3":"py:function","4":"py:attribute","5":"py:property","6":"py:exception"},terms:{"0":[2,4,5,7,10,11],"0001":5,"001":4,"02":10,"028":11,"05":[7,10],"1":[2,3,5,6,10,11],"10":[2,4,5,10,11],"100":11,"1016":11,"11":10,"12":5,"14":5,"16":5,"1e":5,"1ev":10,"1x1x1":[1,10],"2":[2,5,6,10],"20":[5,10],"200":5,"2011":11,"2012":11,"2013":11,"2021":5,"2022":11,"210":1,"211":1,"214":1,"215":1,"21600":10,"22":10,"220":1,"24":11,"3":[5,9,10,11],"30":2,"300":[2,10],"314":11,"319":11,"3600":[5,10],"4":[5,10],"5":[2,5,10,11],"50":[10,11],"5x":10,"68":11,"7":5,"8":11,"9":1,"abstract":[2,5,11],"case":[5,10,11],"catch":[1,2,5,6,10],"class":[1,2,3,4,5,6,7,8,10,11],"default":[1,2,3,5,6,8,10],"do":[1,2,3,4,5,6,10,11],"final":[2,5,6,10,11],"float":[5,7,9,10],"function":[1,2,3,5,9,10],"import":[1,11],"int":[2,5,10],"long":[5,10,11],"new":[1,3,11],"return":[1,2,3,4,5,6,7,10,11],"static":[1,3,5,10,11],"switch":[1,5,10],"true":[1,2,3,5,6,7,8,9,10,11],"try":[1,5,10],"while":[5,10],A:[2,3,4,5,6,8,10],AND:11,AS:11,As:[5,11],At:[2,5,10],BE:11,BUT:11,Be:10,But:[5,10],By:[2,5,10],FOR:11,For:[1,2,3,5,8,10,11],IN:11,IS:11,If:[1,2,5,6,8,9,10,11],In:[2,3,5,6,10,11],It:[0,2,3,5,10,11],NO:11,NOT:11,No:1,Not:[5,8],OF:11,OR:11,One:10,Such:11,THE:11,TO:11,The:[0,1,2,3,5,8,9,10,11],There:[2,10,11],These:[2,5,10],To:[0,2,5,10,11],WITH:11,Will:[1,5],_:11,__init__:[2,11],_add_to_set:3,_each:3,_file_copi:[2,3,10,11],_file_delet:3,_file_mov:3,_inc:3,_pop:3,_pull:3,_pull_al:3,_push:3,_push_al:3,_renam:3,_set:[3,10,11],_theme:0,_unset:3,aakash:1,ab:11,abort:5,aborthandl:5,abov:11,absolut:10,abspath:0,acceler:5,access:3,accordingli:10,account:5,accur:10,achiev:[4,5],across:5,action:[2,5,6,10,11,12],action_keyword:3,activ:[5,10],activate_diag:5,activate_ot:5,actual:[2,3,5,6,8,10],actual_cont:3,ad:[1,5,10],adapt:5,add:[0,3,11],add_files_to_gzip:7,add_to_set:3,addit:[5,11],addon:0,address:[1,5],adjust:1,admm:5,adopt:3,aeccar:10,affect:10,aflow:[1,10],after:[1,2,10,11],again:[5,11],aid:5,aimd:10,algo:[1,10],algo_tet:[1,10],algorithm:[5,10],alias:10,aliasing_incar:10,aliasingerrorhandl:[2,10,11],all:[1,2,3,5,6,10,11],allevi:5,alloc:10,allow:[1,2,3,4,5,10,11],almost:5,along:[4,9],alpha:5,alreadi:[5,10],also:[0,5,10,11],altern:[0,10],although:5,alwai:[5,11],ambigu:3,amin:10,amount:10,an:[2,3,5,6,8,10,11],analysi:[2,11],analyz:5,ani:[2,3,5,6,10,11],annot:11,anoth:5,ansibl:[2,5,6,8,10,12],anubhav:11,api:[1,3],append:[0,5,6,8,10],appli:[2,5,6,7,10],applic:[5,11],apply_act:[5,6,10],approach:5,appropri:[1,10],approxim:[5,10],ar:[1,2,3,5,6,7,8,9,10,11],arbitrari:1,archiv:6,area:11,arg:[4,5,8,10,11],argument:[3,10,11],aris:11,arosen93:1,around:[5,10],arrang:10,as_dict:3,aspect:[5,11],assess:5,assimil:1,associ:11,atom:[5,9,10],atom_relax:10,attempt:[5,10],attribut:2,author:11,auto:[10,11],auto_continu:10,auto_gamma:[1,10],auto_npar:[1,10],automat:[1,5,6,10],avail:[7,11],averag:[5,10],avoid:[1,3,5,6,10],b3lyp:8,b:[3,10],back:[2,5,6,10],background:1,backup:[1,2,5,6,7,8,10],backward:[1,10],bad:2,badvasprunxmlhandl:1,band:[1,5,7,10],bandgap:10,bare:5,base:[1,2,3,4,5,6,7,8,10,11],basi:[5,10,11],basic:[4,5,6,8,10],becaus:[3,5],becom:11,been:[2,5,7,10,11],befor:[1,2,5,10],begin:2,behavior:5,being:[5,8,10],below:[7,11],benefit:5,best:5,beta:5,better:[5,10],between:[2,5,9,10,11],beyond:5,bfg:[5,10],biaxial:10,bisect:10,bit:10,bleed:11,bool:[2,3,5,6,7,8,9,10],bracket:10,bravai:[1,10],brion:[1,10],brmix:[1,10],broken:5,broyden:5,buffer:[1,5,10],buffer_tim:10,bug:[1,11],buggi:11,build:5,bulki:5,bump:5,bye:3,bzint:10,c:[10,11],calcul:[1,4,5,6,7,9,10],call:[1,2,5,10],callabl:2,can:[0,1,2,3,5,10,11],can_use_ot:5,cannot:[2,5,10],capabl:3,care:10,categori:5,caught:5,caus:[1,2,5,6,10,11],ceder:11,cell:10,center:1,certain:[7,10,11],certainli:5,cg:5,chanc:11,chang:[3,5,6,8,10,11],charg:[5,7,10,11],charge_spilling_limit:7,chargespillingvalid:7,check:[0,1,2,5,6,7,8,10,11],check_broken_chgcar:10,checkpoint:[1,2,5,10,11],checkpointhandl:10,chem:9,chevrier:11,chgcar:10,children:5,chk:[2,5],chk_:10,chkpt:10,choic:5,choleski:5,cholia:11,ci:[5,10],claim:11,classifi:[2,5,10],classmethod:[2,5,10],cleanup:[1,2],cleanup_input:5,cli:[2,12],clone:11,cluster:[1,7,10],cluster_nam:2,code:[1,2,10,11],codestyl:1,coef:10,coeff:1,cohp:7,collect:9,collinear:10,combin:[4,10],come:[1,5,11],command:[1,4,5,7,8,10,11],commatsci:11,common:[2,5,10,11],common_param:2,commonli:1,compar:9,compat:[1,10],compil:[1,10],complet:[1,2,10,11],complex:[5,10,11],complianc:11,compon:[9,11],comprehens:[1,11],compris:11,comput:11,conceiv:[5,10],concret:11,condit:[5,11],condition_overlap:5,conf:0,configur:11,congruenc:5,conjug:5,connect:11,consecut:5,consid:[2,5,7,10,11],consider:10,consolid:1,constrain:10,constrained_opt_run:10,constraint:5,construct:2,constructor:[5,6,10],consult:11,contain:[0,6,9,11],contcar:[2,10,11],contcar_onli:10,content:[0,11,12],continu:[5,10],contract:11,control:[1,3],converg:[1,4,5,6,10,11],converge_geometri:[2,12],converge_kpoint:[1,2,11,12],coordin:[5,9],copi:[2,3,5,6,7,8,10,11],copy_magmom:10,copyright:11,core:[1,10],correct:[1,2,5,6,8,10,11],correl:5,correspond:[9,10],corrupt:10,could:[2,5,10],count:1,counter:2,cours:2,cp2k:[1,2,11,12],cp2k_cmd:5,cp2k_kei:5,cp2kinput:5,cp2kjob:5,cp2kmodder:5,cp2koutput:5,cp2koutputvalid:5,cp2kvalid:5,crash:10,creat:[2,3,5,7,10,11],creation:[1,2],criteria:10,critic:1,cstdn:[1,2,12],current:[1,2,5,6,8,10,11],custodian:1,custodian_exampl:11,custodian_param:[2,11],custodianerror:2,custom:[2,10],customiz:[2,11],cycl:5,d:[3,10],dacek:1,dai:11,damag:11,damp:5,dan:11,dat:6,data:[10,11],databas:3,date:1,dav:10,david:1,davidson:11,db:3,de_threshold:10,deal:11,decid:5,decomposit:5,decreas:5,def:11,defect:5,defin:[2,3,10,11],delet:[3,10],demonstr:11,densiti:[5,10],dentet:[1,10],denteterrorhandl:11,deped:1,depend:[1,3,5,10],deprec:[1,8,10],deriv:10,describ:2,desir:2,dest:[2,3,10,11],detail:11,detect:[2,5,10,11],determin:[5,10],develop:11,dfpt_ncore:10,dft:[1,5,8,10],diagnos:5,diagon:[5,10],dict:[2,3,5,6,8,10,11],dictact:[3,5,6,10],dictionari:3,diff_thresh:10,differ:[1,2,5,6,9,10,11],difficult:[2,10],dii:5,dimens:9,dir:1,direct:[5,6,8,9,10],directori:[1,2,5,6,10,11],discard:5,distribut:11,diverg:5,divergingscferrorhandl:5,do_run:4,doc:[0,1,5],document:[0,1,3,10,11],doe:[2,3,5,6,10],doesn:2,doi:11,don:[1,5],done:[5,11],doubl:[1,10,11],double_job:5,double_relaxation_run:[10,11],drift:[1,10],drifterrorhandl:[1,10],driv:0,dtbdyn:10,due:[5,10,11],dummi:[7,10],dump:5,dure:[1,2,5,10,11],dwaraknath:1,dx:11,e:[2,3,5,6,10,11],each:[2,3,5,10,11],earli:[2,5,6,10],easier:5,easiest:[5,11],easili:3,edddav:10,eddiag:10,eddrmm:10,eddrrm:10,edfiffg:10,edg:11,ediff:10,ediffg:10,edwav:10,effect:[1,10],either:[2,10],electron:[1,10],electronic_step_stop:10,element:10,elf:10,elf_kpar:10,elf_ncl:10,els:5,empti:5,enabl:[1,5],enable_checkpoint:5,enaug_multipli:10,encount:[1,2,11],end:[2,5,10],energi:[5,10,11],energy_forc:5,enforc:[1,5],enough:[5,7],enoughbandsvalid:7,ensembl:10,ensur:[2,10],entropi:10,environ:10,environment:11,eo:10,eof:5,eps_default:5,eps_default_strict:5,eps_gvg_strict:5,eps_scf:5,eps_schwarz:5,equal:2,err1:2,err2:2,error:[1,2,3,5,6,7,8,9,10,11],error_dict:2,error_msg:[5,10],errorhandl:[1,2,5,6,8,10,11],errors_subset_to_catch:[1,10],errors_subset_to_detect:10,especi:[1,10,11],estim:10,etc:[2,5,10],eth:5,evalu:10,even:[2,5,11],event:[1,2,5,10,11],ever:10,everi:[1,2,10],exampl:[1,2,3,5,8,10],example_yaml:4,examplehandl:11,examplejob:11,exce:10,exceed:10,except:2,exceptino:1,excess:10,exclud:10,execut:[2,5,6,10],exist:[0,5,7,10],exit:[1,2,5],expand:[1,11],expect:[10,11],experi:5,explicit:2,exploit:5,express:11,f:11,factor:9,fail:[1,2,5,10,11],failur:[1,2,5,6,10],fairli:11,fake:5,fall:10,fals:[2,5,6,8,10,11],far:5,fast:[1,5,10],faster:[1,2],fatal:10,fd:5,featur:[1,5,11],fed:10,feff:[2,11,12],feff_cmd:6,feff_out:6,feffinp:6,feffinput:6,feffinput_kei:6,feffjob:6,feffmodd:6,few:[1,7,10],fft:10,figur:11,file:[1,2,3,5,6,7,8,10,11],file_copi:3,file_cr:3,file_delet:3,file_modifi:3,file_mov:3,fileact:[3,5,6,10],filenam:[2,3,5,6,7,10],find:[7,10],fine:[1,5,10,11],finer:5,finish:[1,2,5,7,10],finit:1,firework:11,first:[1,2,5,10],fit:11,fix:[1,2,10],flag:[1,2,5,10],flagshop:5,flask:0,flatten:[1,5],flexibl:[1,2,5,10,11],fluctuat:10,fly:10,folder:[0,1,10],follow:[0,2,3,5,10,11],forc:[5,10],force_ev:5,form:[3,5,6,10],format:[2,11],former:2,forth:5,found:[2,5,10],fraction:5,framework:[2,11],free:11,frequenc:[1,9],from:[1,2,3,4,5,6,7,10,11],from_dict:[3,10],from_spec:2,frozen:[1,5,10],frozenjoberrorhandl:[5,10],full:[3,6,10,11],full_al:5,full_opt_run:10,full_single_invers:5,furnish:11,g:[2,3,5,10,11],gamma:[1,10],gamma_vasp_cmd:10,gap:5,gave:2,gener:[2,4,5,6,8,10,11],generate_kpoints_tran:10,generatevaspinputjob:10,genom:11,geoffroi:11,geometri:[4,5,10],gerbrand:11,get:[1,4,5,10],get_conv:5,get_execution_host_info:2,get_job:4,get_nested_dict:3,get_run:4,gga:[1,5,10],gga_static_to_hybrid:5,git:0,github:11,give:[5,10],given:[2,11],go:[5,11],good:5,gracefulli:[1,2,5,10,11],grad_not_orth:[1,10],gradient:[5,10],grain:[1,11],grant:11,greater:5,grid:[5,10],group:10,grow:5,guess:10,guid:0,guidelin:10,guido:1,gunter:11,gw:10,gz:[2,5,6],gzip:[1,2,5,6,7,8,10],gzipped_output:[2,8,11],gzipped_prefix:6,ha:[1,2,5,10,11],had:7,half_kpt:10,half_kpts_first_relax:10,halv:10,handl:[1,2,5,10,11],handler:[1,2,11,12],hang:5,hanld:1,happen:10,hard:5,harder:5,hardwar:5,hautier:11,have:[1,2,5,6,7,10,11],hdlr:[2,11],hello:3,helper:[3,5],here:[5,11],herebi:11,hermitian:10,hessian:1,hf:[5,10],hfx:5,hi:0,high:[5,10,11],higher:10,highli:[10,11],hit:10,hnform:[1,10],hold:5,holder:11,hope:5,hopefulli:11,host:2,hostnam:2,hour:[5,10],howev:[3,5],hse:10,html_theme:0,html_theme_path:0,http:11,hundr:11,hybrid:[1,5],i:[2,3,5,6,10,11],ialgo:10,ibrion:1,ideal:11,identifi:5,ignor:[3,5,6,10],imaginari:9,immedi:[1,2,5,6,10],implement:[1,2,3,4,5,6,7,8,9,10,11],impli:11,imposs:11,imprecis:5,impress:5,improv:[1,2,5],inc:3,incar:[1,10,11],includ:[1,3,5,10,11],incompat:1,inconsist:[1,10],incorrect:1,incorrect_shift:10,incorrectsmearinghandl:10,increas:[1,5,10],increment:[1,3,11],indefinit:11,index:11,indic:[1,2,3,5,6,10],individu:2,infinit:[4,10],info:5,inform:[3,6,11],init:[7,10],initi:[2,3,5,6,8,9,10,11],initial_strain:10,initio:11,inner:5,inp:[5,6],input:[3,5,6,7,8,10,11],input_dict:3,input_fil:[5,8],input_filenam:10,input_set:10,insert:3,insid:5,instal:11,instanc:[2,5,10],instead:[1,3,8,10],insuffici:[5,11],integ:10,intend:0,intent:5,interfac:2,intern:[5,10],interpret:[2,12],interrupt:1,interuppt:2,interv:10,introdc:1,inv_rot_mat:10,invers:5,involv:11,io:[1,2,10,11],ionic:10,is_monitor:[1,2,5,6,10],is_termin:[1,2,5,10],ismear:[1,10,11],issu:[1,5,11],istart:10,isym:1,item:3,iter:5,its:[1,2,5,10],itself:[3,5],j:11,jain:11,janosh:1,jb:[2,11],jit:[2,11],job1:2,job2:2,job3:2,job:[1,2,4,12],jobid:11,jobs_common_param:[2,11],join:5,json:[1,2,3,5,7,11],jump:5,just:[2,5,10,11],k:10,keep:5,kei:[2,3,10,11],kenneth:0,keyword:3,kill:[5,10],kind:[5,6,8,10,11],known:11,kocher:11,konverg:10,kpar:10,kpoint:[1,4,10,11],kpoints_tran:10,kr:0,kr_small:0,kristin:11,kspace:10,kwarg:10,labort:10,ladder:[1,10],langevin:10,languag:3,lapack:10,larg:[0,5,10,11],larger:10,largesigmahandl:10,last:[1,5,10],lastli:5,latest:[1,11],latter:2,lattic:[1,10],lattice_direct:10,lbnl:11,lead:[2,5],least:5,leav:10,length:2,less:[5,10],let:[2,11],level:10,liabil:11,liabl:11,librari:[0,11],lightweight:5,like:[1,3,5,10,11],limit:[7,10,11],line:[1,4,5,10],linear:4,link:[2,11],list:[2,3,5,6,7,8,9,10,11],list_of_actions_taken:2,list_of_error:2,littl:5,load:[2,4,10],load_class:4,lobster:[1,2,11,12],lobster_cmd:7,lobsterfilesvalid:7,lobsterin:7,lobsterjob:7,lobsterout:7,lobter:7,log1:6,log:[5,11],log_fil:2,logic:1,longer:1,look:[5,7,10],loop:5,lot:5,low:5,lpead:10,lreal:1,lrf_comm:10,lrf_commut:10,lrfcommutatorhandl:10,lstop:10,lwave:10,lysogorskii:1,machinefil:11,made:[1,3,5],magmom:10,magnitud:10,mai:[1,2,5,10,11],main:[2,3,4,11],mainli:5,major:[1,11],make:[2,3,5,10],manag:[2,11],mani:[1,5,10,11],master:[4,5,10],match:10,materi:11,matrix:[5,10],max:[5,10],max_drift:10,max_error:[1,2,10,11],max_errors_per_handl:2,max_errors_per_job:2,max_it:5,max_num_correct:2,max_sam:5,max_step:[4,10],max_total_it:5,maxcorrectionserror:2,maxcorrectionsperhandlererror:2,maxcorrectionsperjoberror:2,maximum:[2,5,10],mdalgo:10,mean:[2,3,5,6,10,11],meant:11,measur:2,mechan:[1,2,11],memori:[5,10],merchant:11,merg:11,mesh:10,meshsymmetryerrorhandl:[10,11],meshsymmetryhandl:2,messag:[1,2,5,8,10],meta:1,metagga:10,metagga_opt_run:10,metal:[1,10],methfessel:10,method:[1,2,3,4,5,10,11],mev:10,michael:11,michaelwolloch:1,might:10,min:10,minim:5,minimum:[5,10],minimum_band_gap:5,minor:[1,11],minut:2,misc:1,miscellan:1,miss:10,mit:11,mitsuhiko:0,mix:5,mkhorton:1,mod:[3,4],modder:[3,5,6,10],moddermodif:[5,6,10],mode:[1,2,3,4,5,6,9,10,11],modif:[3,4,5,9,11],modifi:[3,5,6,10,11],modify_object:3,modul:[11,12],mol:8,molecul:9,molecule_perturb_scal:9,mongdodb:3,mongo:3,mongodb:3,monitor:[1,2,5,6,10],monitor_freq:2,monti:[1,2],more:[1,2,5,10,11],most:[0,5,11],mostli:3,move:[1,2,3,5],mp:2,mpirun:[5,10,11],mpnonscfset:10,mpscanrelaxset:10,msonabl:2,much:[1,2,5],multi:[1,4,10],multipl:3,multipli:9,must:[1,2,3,10],n:[5,9],n_applied_correct:2,naik:1,nam:5,name:[2,4,5,6,8,10,11],namespac:3,nativ:5,natoms_large_cel:10,nband:1,nbands_not_suffici:10,ncore:[1,10],ndarrai:9,nearing:10,neb:10,neb_std_err:10,neb_vasp:10,necessari:[1,5,8,10,11],necessarili:[5,10],need:[1,2,5,6,8,10,11],nefari:5,neg:[9,10],negative_freq_vec:9,neglect:5,nelect:1,nest:3,new_file_nam:3,next:10,ngx:10,ngy:10,ngz:10,nice:[2,5],nicht:10,nicht_konv:10,nionic_step:10,njob:11,no_actions_need:5,no_children:5,nois:10,non:[1,2,3,5,6,10],nonconvergingerrorhandl:10,none:[2,3,5,6,8,10,11],noninfring:11,nonrecoverableerror:2,normal:[1,5,7,10],notat:3,note:[2,3,5,10],notic:[2,5,6,10,11],now:[1,11],np:[9,11],npar:[1,10],npt:10,nsw:[1,11],number:[1,2,5,10,11],numer:[5,10],numericalprecisionhandl:5,nw:8,nwchem:[1,2,4,11,12],nwchem_cmd:8,nwchemerrorhandl:8,nwchemjob:8,nwinner:1,nwout:8,obj:3,object:[2,3,5,6,10,11],obtain:11,obvious:11,occup:5,occupi:5,occur:[1,2,5,6,10],octob:5,off:1,offer:5,offici:1,often:[5,10,11],okai:7,old:5,old_coord:9,older:10,onc:[1,2,5,10],one:[0,2,5,10,11],ong:[1,11],onli:[1,2,3,5,6,8,10],open:[5,7,11],oper:[5,10],oppos:[3,5],opposit:9,opt:2,optim:[1,5,10],option:[1,2,5,8],orbit:5,order:[2,5,11],org:11,orig:[5,6,7,8,10],origin:5,orthogon:[5,10],os:0,oscil:5,oszicar:10,ot:5,otheerwis:5,other:[1,2,5,7,10,11],otherwis:[2,11],out:[0,5,6,8,10,11],out_of_memori:[5,10],outcar:10,outer:5,outfil:5,outlin:11,output:[1,2,5,6,7,8,10,11],output_fil:[5,6,7,8,10],output_filenam:[6,7,8,10],output_vasprun:10,outsid:[2,5],over:2,overal:5,overhaul:1,overhead:5,overlap:5,overrid:[8,10],overridden:2,overview:11,overwritten:5,owner:3,packag:[1,11,12],page:0,parallel:2,param:[2,5,10,11],paramet:[2,3,5,6,7,8,10,11],pars:5,parser:5,part:5,particular:[1,2,5,10,11],particularli:[1,11],partit:2,pass:[2,5,6,10,11],passthrough:10,path:[0,2,3,10,11],pathnam:3,paxton:10,pb:[1,10],pbs_nodefil:11,pbs_walltim:10,pbswalltimehand:1,pbswalltimehandl:1,pead:10,pep8:11,per:[1,2,5,10],perfectli:5,perform:[1,2,3,4,5,6,8,10,11],permiss:11,permit:11,person:11,perspect:5,persson:11,perturb:9,perturb_coordin:9,petretto:1,pgf_orb_strict:5,phrase:1,ping:[1,11],pip:11,place:[3,5],plai:5,plane:[1,10],pleas:[8,11],plu:5,plugin:11,point:[5,10],point_group:10,polar:5,poll:[2,10],polling_time_step:2,pop:[3,10],popen:[2,5,6,10],popt:5,portion:11,poscar:[2,10,11],poscarerrorhandl:11,posit:10,positiveenergyerrorhandl:10,posmap:[1,10],possibl:[1,2,5],post:[1,2],postprocess:[2,5,6,7,8,10,11],potcar:10,potenti:[2,5,11],potim:[1,10],potimerrorhandl:10,pr:1,pre:2,pre_screen_hybrid:5,preced:3,precis:[1,5],precondit:10,precondition:5,prefer:3,prefix:[2,6],present:[5,8,10,11],preserv:10,prevent:10,previou:5,pricel:[1,10],print:[3,4,5],print_exampl:4,prioriti:2,probabl:[5,10],problem:[5,10],problemat:5,procedur:5,process:[2,5,10],product:[1,10],program:5,progress:[1,10],project:[0,11],proper:10,properli:[1,10],properti:[2,5,6,10,11],provid:[1,2,3,5,10,11],pseudo:5,pssyevx:10,publish:11,pull:3,pull_al:3,purif:5,purpos:[10,11],push:3,push_al:3,put:[0,11],pvasp:10,py3k:1,py:[0,1,5,11],pycodestyl:11,pymatgen:[1,3,8,10,11],pymatpro:3,pypi:11,pytest:11,python:[1,2,11],q:9,qchem:[1,2,11,12],qu:1,queue:2,quick:10,quickli:2,quickstep:5,quit:5,rais:[2,3,5,6,10],raise_on_max:2,raises_runtime_error:[2,5,10],random:11,rang:11,rare:5,rate:11,rather:[5,10],reach:[2,5,10],read:[1,10],real:11,real_opt:10,real_optlai:[1,10],reason:[5,10],recogn:5,recommend:[1,5,10,11],record:10,recov:11,recover:5,recoveri:11,redirect:[5,8,10],reduc:[1,5,10],refactor:1,refer:[3,5],refin:[1,5],regular:10,reitz:0,rel:11,relat:[0,2],relax1:[2,5,10,11],relax2:[2,11],relax:[1,10,11],releas:[1,11],relev:7,reli:10,remain:[2,5,10],remedi:5,rememb:5,remov:[5,10],renam:[3,5,6,8,10],repars:[5,6,10],repo:11,report:5,repositori:0,request:[1,2,5,10],requir:[1,2,5,10],rerun:[2,10,11],research:11,reset:[2,5],restart:[2,5,6,10,11],restor:[1,5],restrict:11,resubmit:1,result:[2,10],returncodeerror:2,reversed_direct:9,rewrit:[5,6,10],rhosyg:10,richard:[1,11],right:11,rkingsburi:1,robust:[1,2,5,10,11],root:2,rot_mat:1,rot_matrix:10,rotat:[5,10],roughli:5,routin:[5,10],row:5,rpa:10,rspher:10,rudimentari:1,run:[1,2,4,5,6,7,8,10,11],run_interrupt:2,run_nwchem:[1,2,12],run_vasp:[1,2,12],runner:4,runtim:[2,5,10],runtimeerror:[1,2],s:[0,2,3,5,6,8,10,11],sai:[2,5,10],samblau:1,same:[5,11],sampl:[2,11],satisfi:10,save:[2,5],sbesselit:10,scale:[9,11],scan:10,scanmetalhandl:10,scf:[1,5,6],scheme:[5,10],scienc:11,scope:5,scratch:[1,2],scratch_dir:[1,2,11],scratch_link:2,screen:5,script:[1,4,11],se:[5,10],search:1,sec:[2,10],second:[2,5,10],section:5,see:[3,5,6,10,11],seg_fault:5,self:[5,11],sell:11,semiconductor:10,sensic:10,sensit:10,sent:[2,5,6,10],sentri:1,separ:[1,5],sequenc:[1,2,3,5,6,10,11],seri:[2,5,6,10,11],serializ:2,seriou:10,server:11,set:[1,2,3,5,6,10,11],settings_overrid:[2,5,8,10,11],settings_override_gga:5,settings_override_hybrid:5,setup:[1,2,5,6,7,8,10,11],sever:[5,11],sge:10,sgrcon:10,shall:11,shell:5,shift:[1,10],should:[1,2,3,5,7,10,11],show:[5,10],shown:5,shreya:11,shyam:1,shyamd:1,shyue:[1,11],sigabrt:5,sigma:10,signal:[2,5,6,10],signifi:5,signific:[1,10],significantli:1,sigsegv:5,similarli:11,simpl:[1,2,5],simpli:[2,3,5,6,10,11],simplifi:10,simul:[3,11],sinc:5,singl:[1,2,4,5],situat:[10,11],sizabl:5,skip:2,skip_over_error:2,slightli:10,slosh:5,slow:[1,5,10],slower:5,slurm:[5,10],small:[0,1,5,10],smear:[5,10],so:[3,5,10,11],softwar:11,solut:5,solv:5,solver:5,some:[1,2,5,7,10,11],someth:[5,10],sometim:[2,5,10],sort:2,sourc:[2,3,4,5,6,7,8,9,10,11],space:[1,2,10],spec:2,special:[3,10],specif:[1,2,3,4,5,6,7,10,11],specifi:[1,2,5,10,11],speed:[1,5,10],speedup:10,sphinx:11,spill:7,split:11,spuriou:1,sqrt:[1,10],stabl:1,stage:5,standard:[0,5,6,7,8,10],star:10,start:[1,2,10,11],static3:11,std_err:[5,10],std_err_lobst:7,std_feff_err:6,stderr:[5,10],stderr_fil:[5,6,7,10],stderrhandl:[5,10],stdout:[8,10],step:[1,2,3,4,5,10],stepsiz:5,steve:1,stop:[2,5,10],stopcar:10,stoppedrunhandl:10,store:[2,3,10],str:[2,3,5,6,7,8,10],strain:10,strict:[3,5,6,10],string:[2,3],strong:[5,10],structur:[2,9,10],stuck:5,style:[1,8,10],sub:[1,5,10,11],subclass:[2,11],subdir:10,subject:11,sublicens:11,submodul:[0,12],subpackag:12,subprocess:[5,6,10],subroutin:10,subsequ:10,subset:[1,10],subspac:[5,10],subspacematrix:10,substanti:11,succe:1,success:[1,2,5],suffici:[1,5,10,11],suffix:[2,5,10,11],sum:[9,11],summar:11,supercomput:1,suppli:[3,5,6,10,11],support:[1,2,3,5,6,10],suppress:5,sure:10,sy:0,symbol:2,symmetri:[1,10],symprec:10,symprec_nois:10,syntax:3,system:[1,2,4,5,10,11],t:[1,2,5,7,10],tag:10,tail:5,take:[3,5,11],taken:2,tar:[2,5,6],target:[4,11],task:[1,2,5,10],tempfil:2,temporari:2,tend:[10,11],tensil:10,term:[5,10,11],termin:[1,2,5,6,7,10,11],terminate_func:2,terminate_on_nonzero_returncod:2,test:[8,11],tet:10,tetirr:10,tetrahedron:[1,10],than:[1,5,10],thei:[5,11],them:[5,10],theme:0,theoret:5,thermostat:10,thi:[0,1,2,3,4,5,6,7,8,9,10,11],thing:5,those:11,though:[3,5,11],thousand:11,thre:10,three:[5,11],threshold:[7,10],through:[2,11],throughput:11,time:[1,2,5,10,11],timeout:[5,10],tip:5,tmp:[2,11],to_averag:10,todo:[5,8],togeth:5,toler:10,too:[1,5,7,10],too_few_band:10,tool:1,tort:11,total:[2,5,10,11],track:3,tradit:5,transfer:11,transform:5,transpar:1,treat:10,tri:[1,2],trip:5,tripl:[1,10],triple_product:10,tune:10,tupl:2,turn:1,two:[5,9,10,11],txt:[5,6,7,10],type:[1,2,5,6,10,11],typic:[9,10],unabl:10,unconverg:[1,5,6],unconvergederrorhandl:[6,10,11],unconvergedrelaxationerrorhandl:5,unconvergedscferrorhandl:5,under:11,underscor:3,undo:3,unecessari:5,unfix:2,unfortun:[5,10],uniform:11,uniqu:2,unit:11,unittest:11,univers:3,unknown:5,unless:3,unlik:[6,10],unphys:5,unrecover:2,unrecoverable_error:1,unscreen:5,unset:3,unstabl:5,unsupport:[3,5,6,10],until:[4,5,10],unwant:5,up:[1,2,5,6,10],updat:[1,5,10],upon:[2,5,7,10],us:[0,1,2,3,4,5,6,8,9,10,11],user:[2,5],usual:[2,3,5,7,10],utf:1,util:[1,4,12],valid:[1,2,7,11,12],validationerror:2,validatior:10,valu:[3,5,10,11],valueerror:[3,5,6,10],variabl:[1,10,11],varieti:5,variou:[3,4,5,6,8,9,10],vasp6:1,vasp:[1,2,4,5,7,11,12],vasp_cmd:[2,10,11],vasp_command:4,vasp_job_kwarg:10,vaspaeccarvalid:10,vasperrorhandl:[1,2,10,11],vaspfilesvalid:10,vaspinput:10,vaspinput_kei:10,vaspinputset:10,vaspjob:[1,2,10,11],vaspmodd:10,vaspnebjob:10,vaspnptmdvalid:10,vasprun:10,vasprunxmlvalid:[2,10,11],vastli:1,vecs1:9,vecs2:9,vector:[9,10],vector_list_diff:9,veri:[0,1,5,10,11],version:[3,10],versu:10,vi:10,via:[2,10,11],vibrat:9,vienna:11,vincent:11,virtual:5,vldr:[2,11],vol:10,vol_change_tol:10,vs:10,vtst:10,vtst_fix:10,wa:[2,5,10,11],wai:[1,2,4,5,11],wait:[1,2,5,10],wall:[1,10],wall_tim:10,walltim:[1,5,10],walltimehandl:[1,5,10],want:[2,10],warn:10,waroqui:1,warranti:11,wave:1,wavecar:10,wavefunct:[5,10],we:[2,5,10,11],well:[1,3,11],were:5,wfn:5,what:[3,10],whatev:[5,6,10],when:[1,2,5,10,11],where:[1,2,5,8,10,11],whether:[1,2,3,5,6,8,10,11],which:[1,2,3,5,6,8,10,11],whom:11,wide:5,wildcard:2,william:11,wise:9,wish:10,within:5,without:[3,5,6,10,11],won:[5,7,10],work:[1,2,5,10,11],workflow:[2,11],world:[3,11],wors:10,would:[5,10,11],wouldn:10,wrap:10,wrapper:11,write:[5,10,11],written:[2,10,11],wrong:5,x:[2,9,10],xc:5,xc_grid:5,xiaohui:1,xml:10,xrang:11,yaml:[1,2,4],yet:8,yield:2,you:[0,2,5,10,11],your:[0,10,11],yuri:1,zbrent:[1,10],zero:[1,2,10],zheev:10,zhegv:[1,10],zpotrf:[1,10],ztrtri:10},titles:["krTheme Sphinx Style","Change Log","custodian package","custodian.ansible package","custodian.cli package","custodian.cp2k package","custodian.feff package","custodian.lobster package","custodian.nwchem package","custodian.qchem package","custodian.vasp package","Custodian","custodian"],titleterms:{"0":1,"1":1,"10":1,"12":1,"13":1,"17":1,"2":1,"23":1,"24":1,"3":1,"4":1,"5":1,"6":1,"7":1,"8":1,A:11,action:3,ansibl:3,api:11,calcul:11,chang:1,cite:11,cli:4,content:[2,3,4,5,6,7,8,9,10],control:11,converge_geometri:4,converge_kpoint:4,cp2k:5,cstdn:[4,11],custodian:[2,3,4,5,6,7,8,9,10,11,12],depend:11,development:11,doc:11,electron:11,exampl:11,feff:6,get:11,handler:[5,6,7,8,9,10],how:11,interpret:[3,5,6,10],job:[5,6,7,8,9,10,11],krtheme:0,licens:11,lobster:7,log:1,modul:[2,3,4,5,6,7,8,9,10],nwchem:8,option:11,packag:[2,3,4,5,6,7,8,9,10],practic:11,qchem:9,refer:11,requir:11,run_nwchem:4,run_vasp:4,simpl:11,spec:11,sphinx:0,stabl:11,structur:11,style:0,submodul:[2,3,4,5,6,7,8,9,10],subpackag:[2,3,5,6,7,8,9,10],usag:11,util:[2,5,9],v0:1,v1:1,v2017:1,v2019:1,v2021:1,v2022:1,valid:[5,10],vasp:10,version:[1,11],yaml:11}}) \ No newline at end of file +Search.setIndex({docnames:["_themes/README","changelog","custodian","custodian.ansible","custodian.cli","custodian.cp2k","custodian.feff","custodian.lobster","custodian.nwchem","custodian.qchem","custodian.vasp","index","modules"],envversion:{"sphinx.domains.c":2,"sphinx.domains.changeset":1,"sphinx.domains.citation":1,"sphinx.domains.cpp":5,"sphinx.domains.index":1,"sphinx.domains.javascript":2,"sphinx.domains.math":2,"sphinx.domains.python":3,"sphinx.domains.rst":2,"sphinx.domains.std":2,"sphinx.ext.viewcode":1,sphinx:56},filenames:["_themes/README.rst","changelog.rst","custodian.rst","custodian.ansible.rst","custodian.cli.rst","custodian.cp2k.rst","custodian.feff.rst","custodian.lobster.rst","custodian.nwchem.rst","custodian.qchem.rst","custodian.vasp.rst","index.rst","modules.rst"],objects:{"":[[2,0,0,"-","custodian"]],"custodian.ansible":[[3,0,0,"-","actions"],[3,0,0,"-","interpreter"]],"custodian.ansible.actions":[[3,1,1,"","DictActions"],[3,1,1,"","FileActions"],[3,3,1,"","get_nested_dict"]],"custodian.ansible.actions.DictActions":[[3,2,1,"","add_to_set"],[3,2,1,"","inc"],[3,2,1,"","pop"],[3,2,1,"","pull"],[3,2,1,"","pull_all"],[3,2,1,"","push"],[3,2,1,"","push_all"],[3,2,1,"","rename"],[3,2,1,"","set"],[3,2,1,"","unset"]],"custodian.ansible.actions.FileActions":[[3,2,1,"","file_copy"],[3,2,1,"","file_create"],[3,2,1,"","file_delete"],[3,2,1,"","file_modify"],[3,2,1,"","file_move"]],"custodian.ansible.interpreter":[[3,1,1,"","Modder"]],"custodian.ansible.interpreter.Modder":[[3,2,1,"","modify"],[3,2,1,"","modify_object"]],"custodian.cli":[[4,0,0,"-","converge_geometry"],[4,0,0,"-","converge_kpoints"],[4,0,0,"-","cstdn"],[4,0,0,"-","run_nwchem"],[4,0,0,"-","run_vasp"]],"custodian.cli.converge_geometry":[[4,3,1,"","do_run"],[4,3,1,"","get_runs"]],"custodian.cli.converge_kpoints":[[4,3,1,"","do_run"],[4,3,1,"","get_runs"],[4,3,1,"","main"]],"custodian.cli.cstdn":[[4,3,1,"","main"],[4,3,1,"","print_example"],[4,3,1,"","run"]],"custodian.cli.run_nwchem":[[4,3,1,"","do_run"],[4,3,1,"","main"]],"custodian.cli.run_vasp":[[4,3,1,"","do_run"],[4,3,1,"","get_jobs"],[4,3,1,"","load_class"],[4,3,1,"","main"]],"custodian.cp2k":[[5,0,0,"-","handlers"],[5,0,0,"-","interpreter"],[5,0,0,"-","jobs"],[5,0,0,"-","utils"],[5,0,0,"-","validators"]],"custodian.cp2k.handlers":[[5,1,1,"","AbortHandler"],[5,1,1,"","DivergingScfErrorHandler"],[5,1,1,"","FrozenJobErrorHandler"],[5,1,1,"","NumericalPrecisionHandler"],[5,1,1,"","StdErrHandler"],[5,1,1,"","UnconvergedRelaxationErrorHandler"],[5,1,1,"","UnconvergedScfErrorHandler"],[5,1,1,"","WalltimeHandler"]],"custodian.cp2k.handlers.AbortHandler":[[5,2,1,"","check"],[5,2,1,"","correct"],[5,4,1,"","is_monitor"],[5,4,1,"","is_terminating"]],"custodian.cp2k.handlers.DivergingScfErrorHandler":[[5,2,1,"","check"],[5,2,1,"","correct"],[5,4,1,"","is_monitor"]],"custodian.cp2k.handlers.FrozenJobErrorHandler":[[5,2,1,"","check"],[5,2,1,"","correct"],[5,4,1,"","is_monitor"]],"custodian.cp2k.handlers.NumericalPrecisionHandler":[[5,2,1,"","check"],[5,2,1,"","correct"],[5,4,1,"","is_monitor"]],"custodian.cp2k.handlers.StdErrHandler":[[5,2,1,"","check"],[5,2,1,"","correct"],[5,4,1,"","error_msgs"],[5,4,1,"","is_monitor"],[5,4,1,"","raises_runtime_error"]],"custodian.cp2k.handlers.UnconvergedRelaxationErrorHandler":[[5,2,1,"","check"],[5,2,1,"","correct"],[5,4,1,"","is_monitor"]],"custodian.cp2k.handlers.UnconvergedScfErrorHandler":[[5,2,1,"","check"],[5,2,1,"","correct"],[5,4,1,"","is_monitor"]],"custodian.cp2k.handlers.WalltimeHandler":[[5,2,1,"","check"],[5,2,1,"","correct"],[5,4,1,"","is_monitor"],[5,4,1,"","is_terminating"],[5,4,1,"","raises_runtime_error"]],"custodian.cp2k.interpreter":[[5,1,1,"","Cp2kModder"]],"custodian.cp2k.interpreter.Cp2kModder":[[5,2,1,"","apply_actions"]],"custodian.cp2k.jobs":[[5,1,1,"","Cp2kJob"]],"custodian.cp2k.jobs.Cp2kJob":[[5,2,1,"","double_job"],[5,2,1,"","gga_static_to_hybrid"],[5,2,1,"","postprocess"],[5,2,1,"","pre_screen_hybrid"],[5,2,1,"","run"],[5,2,1,"","setup"],[5,2,1,"","terminate"]],"custodian.cp2k.utils":[[5,3,1,"","activate_diag"],[5,3,1,"","activate_ot"],[5,3,1,"","can_use_ot"],[5,3,1,"","cleanup_input"],[5,3,1,"","get_conv"],[5,3,1,"","restart"],[5,3,1,"","tail"]],"custodian.cp2k.validators":[[5,1,1,"","Cp2kOutputValidator"],[5,1,1,"","Cp2kValidator"]],"custodian.cp2k.validators.Cp2kOutputValidator":[[5,2,1,"","check"],[5,5,1,"","exit"],[5,5,1,"","kill"],[5,5,1,"","no_children"]],"custodian.cp2k.validators.Cp2kValidator":[[5,2,1,"","check"],[5,5,1,"","exit"],[5,5,1,"","kill"],[5,5,1,"","no_children"]],"custodian.custodian":[[2,1,1,"","Custodian"],[2,6,1,"","CustodianError"],[2,1,1,"","ErrorHandler"],[2,1,1,"","Job"],[2,6,1,"","MaxCorrectionsError"],[2,6,1,"","MaxCorrectionsPerHandlerError"],[2,6,1,"","MaxCorrectionsPerJobError"],[2,6,1,"","NonRecoverableError"],[2,6,1,"","ReturnCodeError"],[2,6,1,"","ValidationError"],[2,1,1,"","Validator"]],"custodian.custodian.Custodian":[[2,4,1,"","LOG_FILE"],[2,2,1,"","from_spec"],[2,2,1,"","run"],[2,2,1,"","run_interrupted"]],"custodian.custodian.ErrorHandler":[[2,2,1,"","check"],[2,2,1,"","correct"],[2,4,1,"","is_monitor"],[2,4,1,"","is_terminating"],[2,4,1,"","max_num_corrections"],[2,5,1,"","n_applied_corrections"],[2,4,1,"","raise_on_max"],[2,4,1,"","raises_runtime_error"]],"custodian.custodian.Job":[[2,5,1,"","name"],[2,2,1,"","postprocess"],[2,2,1,"","run"],[2,2,1,"","setup"],[2,2,1,"","terminate"]],"custodian.custodian.Validator":[[2,2,1,"","check"]],"custodian.feff":[[6,0,0,"-","handlers"],[6,0,0,"-","interpreter"],[6,0,0,"-","jobs"]],"custodian.feff.handlers":[[6,1,1,"","UnconvergedErrorHandler"]],"custodian.feff.handlers.UnconvergedErrorHandler":[[6,2,1,"","check"],[6,2,1,"","correct"],[6,4,1,"","is_monitor"]],"custodian.feff.interpreter":[[6,1,1,"","FeffModder"]],"custodian.feff.interpreter.FeffModder":[[6,2,1,"","apply_actions"]],"custodian.feff.jobs":[[6,1,1,"","FeffJob"]],"custodian.feff.jobs.FeffJob":[[6,2,1,"","postprocess"],[6,2,1,"","run"],[6,2,1,"","setup"]],"custodian.lobster":[[7,0,0,"-","handlers"],[7,0,0,"-","jobs"]],"custodian.lobster.handlers":[[7,1,1,"","ChargeSpillingValidator"],[7,1,1,"","EnoughBandsValidator"],[7,1,1,"","LobsterFilesValidator"]],"custodian.lobster.handlers.ChargeSpillingValidator":[[7,2,1,"","check"]],"custodian.lobster.handlers.EnoughBandsValidator":[[7,2,1,"","check"]],"custodian.lobster.handlers.LobsterFilesValidator":[[7,2,1,"","check"]],"custodian.lobster.jobs":[[7,1,1,"","LobsterJob"]],"custodian.lobster.jobs.LobsterJob":[[7,2,1,"","postprocess"],[7,2,1,"","run"],[7,2,1,"","setup"]],"custodian.nwchem":[[8,0,0,"-","handlers"],[8,0,0,"-","jobs"]],"custodian.nwchem.handlers":[[8,1,1,"","NwchemErrorHandler"]],"custodian.nwchem.handlers.NwchemErrorHandler":[[8,2,1,"","check"],[8,2,1,"","correct"]],"custodian.nwchem.jobs":[[8,1,1,"","NwchemJob"]],"custodian.nwchem.jobs.NwchemJob":[[8,2,1,"","postprocess"],[8,2,1,"","run"],[8,2,1,"","setup"]],"custodian.qchem":[[9,0,0,"-","utils"]],"custodian.qchem.utils":[[9,3,1,"","perturb_coordinates"],[9,3,1,"","vector_list_diff"]],"custodian.utils":[[2,3,1,"","backup"],[2,3,1,"","get_execution_host_info"]],"custodian.vasp":[[10,0,0,"-","handlers"],[10,0,0,"-","interpreter"],[10,0,0,"-","jobs"],[10,0,0,"-","validators"]],"custodian.vasp.handlers":[[10,1,1,"","AliasingErrorHandler"],[10,1,1,"","CheckpointHandler"],[10,1,1,"","DriftErrorHandler"],[10,1,1,"","FrozenJobErrorHandler"],[10,1,1,"","IncorrectSmearingHandler"],[10,1,1,"","LargeSigmaHandler"],[10,1,1,"","LrfCommutatorHandler"],[10,1,1,"","MeshSymmetryErrorHandler"],[10,1,1,"","NonConvergingErrorHandler"],[10,1,1,"","PositiveEnergyErrorHandler"],[10,1,1,"","PotimErrorHandler"],[10,1,1,"","ScanMetalHandler"],[10,1,1,"","StdErrHandler"],[10,1,1,"","StoppedRunHandler"],[10,1,1,"","UnconvergedErrorHandler"],[10,1,1,"","VaspErrorHandler"],[10,1,1,"","WalltimeHandler"]],"custodian.vasp.handlers.AliasingErrorHandler":[[10,2,1,"","check"],[10,2,1,"","correct"],[10,4,1,"","error_msgs"],[10,4,1,"","is_monitor"]],"custodian.vasp.handlers.CheckpointHandler":[[10,2,1,"","check"],[10,2,1,"","correct"],[10,4,1,"","is_monitor"],[10,4,1,"","is_terminating"]],"custodian.vasp.handlers.DriftErrorHandler":[[10,2,1,"","check"],[10,2,1,"","correct"]],"custodian.vasp.handlers.FrozenJobErrorHandler":[[10,2,1,"","check"],[10,2,1,"","correct"],[10,4,1,"","is_monitor"]],"custodian.vasp.handlers.IncorrectSmearingHandler":[[10,2,1,"","check"],[10,2,1,"","correct"],[10,4,1,"","is_monitor"]],"custodian.vasp.handlers.LargeSigmaHandler":[[10,2,1,"","check"],[10,2,1,"","correct"],[10,4,1,"","is_monitor"]],"custodian.vasp.handlers.LrfCommutatorHandler":[[10,2,1,"","check"],[10,2,1,"","correct"],[10,4,1,"","error_msgs"],[10,4,1,"","is_monitor"]],"custodian.vasp.handlers.MeshSymmetryErrorHandler":[[10,2,1,"","check"],[10,2,1,"","correct"],[10,4,1,"","is_monitor"]],"custodian.vasp.handlers.NonConvergingErrorHandler":[[10,2,1,"","check"],[10,2,1,"","correct"],[10,2,1,"","from_dict"],[10,4,1,"","is_monitor"]],"custodian.vasp.handlers.PositiveEnergyErrorHandler":[[10,2,1,"","check"],[10,2,1,"","correct"],[10,4,1,"","is_monitor"]],"custodian.vasp.handlers.PotimErrorHandler":[[10,2,1,"","check"],[10,2,1,"","correct"],[10,4,1,"","is_monitor"]],"custodian.vasp.handlers.ScanMetalHandler":[[10,2,1,"","check"],[10,2,1,"","correct"],[10,4,1,"","is_monitor"]],"custodian.vasp.handlers.StdErrHandler":[[10,2,1,"","check"],[10,2,1,"","correct"],[10,4,1,"","error_msgs"],[10,4,1,"","is_monitor"]],"custodian.vasp.handlers.StoppedRunHandler":[[10,2,1,"","check"],[10,2,1,"","correct"],[10,4,1,"","is_monitor"],[10,4,1,"","is_terminating"]],"custodian.vasp.handlers.UnconvergedErrorHandler":[[10,2,1,"","check"],[10,2,1,"","correct"],[10,4,1,"","is_monitor"]],"custodian.vasp.handlers.VaspErrorHandler":[[10,2,1,"","check"],[10,2,1,"","correct"],[10,4,1,"","error_msgs"],[10,4,1,"","is_monitor"]],"custodian.vasp.handlers.WalltimeHandler":[[10,2,1,"","check"],[10,2,1,"","correct"],[10,4,1,"","is_monitor"],[10,4,1,"","is_terminating"],[10,4,1,"","raises_runtime_error"]],"custodian.vasp.interpreter":[[10,1,1,"","VaspModder"]],"custodian.vasp.interpreter.VaspModder":[[10,2,1,"","apply_actions"]],"custodian.vasp.jobs":[[10,1,1,"","GenerateVaspInputJob"],[10,1,1,"","VaspJob"],[10,1,1,"","VaspNEBJob"]],"custodian.vasp.jobs.GenerateVaspInputJob":[[10,2,1,"","postprocess"],[10,2,1,"","run"],[10,2,1,"","setup"]],"custodian.vasp.jobs.VaspJob":[[10,2,1,"","constrained_opt_run"],[10,2,1,"","double_relaxation_run"],[10,2,1,"","full_opt_run"],[10,2,1,"","metagga_opt_run"],[10,2,1,"","postprocess"],[10,2,1,"","run"],[10,2,1,"","setup"],[10,2,1,"","terminate"]],"custodian.vasp.jobs.VaspNEBJob":[[10,2,1,"","postprocess"],[10,2,1,"","run"],[10,2,1,"","setup"]],"custodian.vasp.validators":[[10,1,1,"","VaspAECCARValidator"],[10,1,1,"","VaspFilesValidator"],[10,1,1,"","VaspNpTMDValidator"],[10,1,1,"","VasprunXMLValidator"],[10,3,1,"","check_broken_chgcar"]],"custodian.vasp.validators.VaspAECCARValidator":[[10,2,1,"","check"]],"custodian.vasp.validators.VaspFilesValidator":[[10,2,1,"","check"]],"custodian.vasp.validators.VaspNpTMDValidator":[[10,2,1,"","check"]],"custodian.vasp.validators.VasprunXMLValidator":[[10,2,1,"","check"]],custodian:[[3,0,0,"-","ansible"],[4,0,0,"-","cli"],[5,0,0,"-","cp2k"],[2,0,0,"-","custodian"],[6,0,0,"-","feff"],[7,0,0,"-","lobster"],[8,0,0,"-","nwchem"],[9,0,0,"-","qchem"],[2,0,0,"-","utils"],[10,0,0,"-","vasp"]]},objnames:{"0":["py","module","Python module"],"1":["py","class","Python class"],"2":["py","method","Python method"],"3":["py","function","Python function"],"4":["py","attribute","Python attribute"],"5":["py","property","Python property"],"6":["py","exception","Python exception"]},objtypes:{"0":"py:module","1":"py:class","2":"py:method","3":"py:function","4":"py:attribute","5":"py:property","6":"py:exception"},terms:{"0":[2,4,5,7,10,11],"0001":5,"001":4,"02":10,"028":11,"05":[7,10],"1":[2,3,5,6,10,11],"10":[2,4,5,10,11],"100":11,"1016":11,"11":10,"12":5,"14":5,"16":5,"1e":5,"1ev":10,"1x1x1":[1,10],"2":[2,5,6,10],"20":[5,10],"200":5,"2011":11,"2012":11,"2013":11,"2021":5,"2022":11,"210":1,"211":1,"214":1,"215":1,"21600":10,"219":1,"22":10,"220":1,"24":11,"3":[5,9,10,11],"30":2,"300":[2,10],"314":11,"319":11,"3600":[5,10],"4":[5,10],"5":[2,5,10,11],"50":[10,11],"5x":10,"68":11,"7":5,"8":11,"9":1,"abstract":[2,5,11],"case":[5,10,11],"catch":[1,2,5,6,10],"class":[1,2,3,4,5,6,7,8,10,11],"default":[1,2,3,5,6,8,10],"do":[1,2,3,4,5,6,10,11],"final":[2,5,6,10,11],"float":[5,7,9,10],"function":[1,2,3,5,9,10],"import":[1,11],"int":[2,5,10],"long":[5,10,11],"new":[1,3,11],"return":[1,2,3,4,5,6,7,10,11],"static":[1,3,5,10,11],"switch":[1,5,10],"true":[1,2,3,5,6,7,8,9,10,11],"try":[1,5,10],"while":[5,10],A:[2,3,4,5,6,8,10],AND:11,AS:11,As:[5,11],At:[2,5,10],BE:11,BUT:11,Be:10,But:[5,10],By:[2,5,10],FOR:11,For:[1,2,3,5,8,10,11],IN:11,IS:11,If:[1,2,5,6,8,9,10,11],In:[2,3,5,6,10,11],It:[0,2,3,5,10,11],NO:11,NOT:11,No:1,Not:[5,8],OF:11,OR:11,One:10,Such:11,THE:11,TO:11,The:[0,1,2,3,5,8,9,10,11],There:[2,10,11],These:[2,5,10],To:[0,2,5,10,11],WITH:11,Will:[1,5],_:11,__init__:[2,11],_add_to_set:3,_each:3,_file_copi:[2,3,10,11],_file_delet:3,_file_mov:3,_inc:3,_pop:3,_pull:3,_pull_al:3,_push:3,_push_al:3,_renam:3,_set:[3,10,11],_theme:0,_unset:3,aakash:1,ab:11,abort:5,aborthandl:5,abov:11,absolut:10,abspath:0,acceler:5,access:3,accordingli:10,account:5,accur:10,achiev:[4,5],across:5,action:[2,5,6,10,11,12],action_keyword:3,activ:[5,10],activate_diag:5,activate_ot:5,actual:[2,3,5,6,8,10],actual_cont:3,ad:[1,5,10],adapt:5,add:[0,3,11],add_files_to_gzip:7,add_to_set:3,addit:[5,11],addon:0,address:[1,5],adjust:1,admm:5,adopt:3,aeccar:10,affect:10,aflow:[1,10],after:[1,2,10,11],again:[5,11],aid:5,aimd:10,algo:[1,10],algo_tet:[1,10],algorithm:[5,10],alias:10,aliasing_incar:10,aliasingerrorhandl:[2,10,11],all:[1,2,3,5,6,10,11],allevi:5,alloc:10,allow:[1,2,3,4,5,10,11],almost:5,along:[4,9],alpha:5,alreadi:[5,10],also:[0,5,10,11],altern:[0,10],although:5,alwai:[5,11],ambigu:3,amin:10,amount:10,an:[2,3,5,6,8,10,11],analysi:[2,11],analyz:5,ani:[2,3,5,6,10,11],annot:11,anoth:5,ansibl:[2,5,6,8,10,12],anubhav:11,api:[1,3],append:[0,5,6,8,10],appli:[2,5,6,7,10],applic:[5,11],apply_act:[5,6,10],approach:5,appropri:[1,10],approxim:[5,10],ar:[1,2,3,5,6,7,8,9,10,11],arbitrari:1,archiv:6,area:11,arg:[4,5,8,10,11],argument:[3,10,11],aris:11,arosen93:1,around:[5,10],arrang:10,as_dict:3,aspect:[5,11],assess:5,assimil:1,associ:11,atom:[5,9,10],atom_relax:10,attempt:[5,10],attribut:2,author:11,auto:[10,11],auto_continu:10,auto_gamma:[1,10],auto_npar:[1,10],automat:[1,5,6,10],avail:[7,11],averag:[5,10],avoid:[1,3,5,6,10],b3lyp:8,b:[3,10],back:[2,5,6,10],background:1,backup:[1,2,5,6,7,8,10],backward:[1,10],bad:2,badvasprunxmlhandl:1,band:[1,5,7,10],bandgap:10,bare:5,base:[1,2,3,4,5,6,7,8,10,11],basi:[5,10,11],basic:[4,5,6,8,10],becaus:[3,5],becom:11,been:[2,5,7,10,11],befor:[1,2,5,10],begin:2,behavior:5,being:[5,8,10],below:[7,11],benefit:5,best:5,beta:5,better:[5,10],between:[2,5,9,10,11],beyond:5,bfg:[5,10],biaxial:10,bisect:10,bit:10,bleed:11,bool:[2,3,5,6,7,8,9,10],bracket:10,bravai:[1,10],brion:[1,10],brmix:[1,10],broken:5,broyden:5,buffer:[1,5,10],buffer_tim:10,bug:[1,11],buggi:11,build:5,bulki:5,bump:5,bye:3,bzint:10,c:[10,11],calcul:[1,4,5,6,7,9,10],call:[1,2,5,10],callabl:2,can:[0,1,2,3,5,10,11],can_use_ot:5,cannot:[2,5,10],capabl:3,care:10,categori:5,caught:5,caus:[1,2,5,6,10,11],ceder:11,cell:10,center:1,certain:[7,10,11],certainli:5,cg:5,chanc:11,chang:[3,5,6,8,10,11],charg:[5,7,10,11],charge_spilling_limit:7,chargespillingvalid:7,check:[0,1,2,5,6,7,8,10,11],check_broken_chgcar:10,checkpoint:[1,2,5,10,11],checkpointhandl:10,chem:[1,9],chevrier:11,chgcar:10,children:5,chk:[2,5],chk_:10,chkpt:10,choic:5,choleski:5,cholia:11,ci:[5,10],claim:11,classifi:[2,5,10],classmethod:[2,5,10],cleanup:[1,2],cleanup_input:5,cli:[2,12],clone:11,cluster:[1,7,10],cluster_nam:2,code:[1,2,10,11],codestyl:1,coef:10,coeff:1,cohp:7,collect:9,collinear:10,combin:[4,10],come:[1,5,11],command:[1,4,5,7,8,10,11],commatsci:11,common:[2,5,10,11],common_param:2,commonli:1,compar:9,compat:[1,10],compil:[1,10],complet:[1,2,10,11],complex:[5,10,11],complianc:11,compon:[9,11],comprehens:[1,11],compris:11,comput:11,conceiv:[5,10],concret:11,condit:[5,11],condition_overlap:5,conf:0,configur:11,congruenc:5,conjug:5,connect:11,consecut:5,consid:[2,5,7,10,11],consider:10,consolid:1,constrain:10,constrained_opt_run:10,constraint:5,construct:2,constructor:[5,6,10],consult:11,contain:[0,6,9,11],contcar:[2,10,11],contcar_onli:10,content:[0,11,12],continu:[5,10],contract:11,control:[1,3],converg:[1,4,5,6,10,11],converge_geometri:[2,12],converge_kpoint:[1,2,11,12],coordin:[5,9],copi:[2,3,5,6,7,8,10,11],copy_magmom:10,copyright:11,core:[1,10],correct:[1,2,5,6,8,10,11],correl:5,correspond:[9,10],corrupt:10,could:[2,5,10],count:1,counter:2,cours:2,cp2k:[1,2,11,12],cp2k_cmd:5,cp2k_kei:5,cp2kinput:5,cp2kjob:5,cp2kmodder:5,cp2koutput:5,cp2koutputvalid:5,cp2kvalid:5,crash:10,creat:[2,3,5,7,10,11],creation:[1,2],criteria:10,critic:1,cstdn:[1,2,12],current:[1,2,5,6,8,10,11],custodian:1,custodian_exampl:11,custodian_param:[2,11],custodianerror:2,custom:[2,10],customiz:[2,11],cycl:5,d:[3,10],dacek:1,dai:11,damag:11,damp:5,dan:11,dat:6,data:[10,11],databas:3,date:1,dav:10,david:1,davidson:11,db:3,de_threshold:10,deal:11,decid:5,decomposit:5,decreas:5,def:11,defect:5,defin:[2,3,10,11],delet:[3,10],demonstr:11,densiti:[5,10],dentet:[1,10],denteterrorhandl:11,deped:1,depend:[1,3,5,10],deprec:[1,8,10],deriv:10,describ:2,desir:2,dest:[2,3,10,11],detail:11,detect:[2,5,10,11],determin:[5,10],develop:11,dfpt_ncore:10,dft:[1,5,8,10],diagnos:5,diagon:[5,10],dict:[2,3,5,6,8,10,11],dictact:[3,5,6,10],dictionari:3,diff_thresh:10,differ:[1,2,5,6,9,10,11],difficult:[2,10],dii:5,dimens:9,dir:1,direct:[5,6,8,9,10],directori:[1,2,5,6,10,11],discard:5,distribut:11,diverg:5,divergingscferrorhandl:5,do_run:4,doc:[0,1,5],document:[0,1,3,10,11],doe:[2,3,5,6,10],doesn:2,doi:11,don:[1,5],done:[5,11],doubl:[1,10,11],double_job:5,double_relaxation_run:[10,11],drift:[1,10],drifterrorhandl:[1,10],driv:0,dtbdyn:10,due:[5,10,11],dummi:[7,10],dump:5,dure:[1,2,5,10,11],dwaraknath:1,dx:11,e:[2,3,5,6,10,11],each:[2,3,5,10,11],earli:[2,5,6,10],easier:5,easiest:[5,11],easili:3,edddav:10,eddiag:10,eddrmm:10,eddrrm:10,edfiffg:10,edg:11,ediff:10,ediffg:10,edwav:10,effect:[1,10],either:[2,10],electron:[1,10],electronic_step_stop:10,element:10,elf:10,elf_kpar:10,elf_ncl:10,els:5,empti:5,enabl:[1,5],enable_checkpoint:5,enaug_multipli:10,encount:[1,2,11],end:[2,5,10],energi:[5,10,11],energy_forc:5,enforc:[1,5],enough:[5,7],enoughbandsvalid:7,ensembl:10,ensur:[2,10],entropi:10,environ:10,environment:11,eo:10,eof:5,eps_default:5,eps_default_strict:5,eps_gvg_strict:5,eps_scf:5,eps_schwarz:5,equal:2,err1:2,err2:2,error:[1,2,3,5,6,7,8,9,10,11],error_dict:2,error_msg:[5,10],errorhandl:[1,2,5,6,8,10,11],errors_subset_to_catch:[1,10],errors_subset_to_detect:10,especi:[1,10,11],estim:10,etc:[2,5,10],eth:5,evalu:10,even:[2,5,11],event:[1,2,5,10,11],ever:10,everi:[1,2,10],exampl:[1,2,3,5,8,10],example_yaml:4,examplehandl:11,examplejob:11,exce:10,exceed:10,except:2,exceptino:1,excess:10,exclud:10,execut:[2,5,6,10],exist:[0,5,7,10],exit:[1,2,5],expand:[1,11],expect:[10,11],experi:5,explicit:2,exploit:5,express:11,f:11,factor:9,fail:[1,2,5,10,11],failur:[1,2,5,6,10],fairli:11,fake:5,fall:10,fals:[2,5,6,8,10,11],far:5,fast:[1,5,10],faster:[1,2],fatal:10,fd:5,featur:[1,5,11],fed:10,feff:[2,11,12],feff_cmd:6,feff_out:6,feffinp:6,feffinput:6,feffinput_kei:6,feffjob:6,feffmodd:6,few:[1,7,10],fft:10,figur:11,file:[1,2,3,5,6,7,8,10,11],file_copi:3,file_cr:3,file_delet:3,file_modifi:3,file_mov:3,fileact:[3,5,6,10],filenam:[2,3,5,6,7,10],find:[7,10],fine:[1,5,10,11],finer:5,finish:[1,2,5,7,10],finit:1,firework:11,first:[1,2,5,10],fit:11,fix:[1,2,10],flag:[1,2,5,10],flagshop:5,flask:0,flatten:[1,5],flexibl:[1,2,5,10,11],fluctuat:10,fly:10,folder:[0,1,10],follow:[0,2,3,5,10,11],forc:[5,10],force_ev:5,form:[3,5,6,10],format:[2,11],former:2,forth:5,found:[2,5,10],fraction:5,framework:[2,11],free:11,frequenc:[1,9],from:[1,2,3,4,5,6,7,10,11],from_dict:[3,10],from_spec:2,frozen:[1,5,10],frozenjoberrorhandl:[5,10],full:[3,6,10,11],full_al:5,full_opt_run:10,full_single_invers:5,furnish:11,g:[2,3,5,10,11],gamma:[1,10],gamma_vasp_cmd:10,gap:5,gave:2,gener:[2,4,5,6,8,10,11],generate_kpoints_tran:10,generatevaspinputjob:10,genom:11,geoffroi:11,geometri:[1,4,5,10],gerbrand:11,get:[1,4,5,10],get_conv:5,get_execution_host_info:2,get_job:4,get_nested_dict:3,get_run:4,gga:[1,5,10],gga_static_to_hybrid:5,git:0,github:11,give:[5,10],given:[2,11],go:[5,11],good:5,gracefulli:[1,2,5,10,11],grad_not_orth:[1,10],gradient:[5,10],grain:[1,11],grant:11,greater:5,grid:[5,10],group:10,grow:5,guess:10,guid:0,guidelin:10,guido:1,gunter:11,gw:10,gz:[2,5,6],gzip:[1,2,5,6,7,8,10],gzipped_output:[2,8,11],gzipped_prefix:6,ha:[1,2,5,10,11],had:7,half_kpt:10,half_kpts_first_relax:10,halv:10,handl:[1,2,5,10,11],handler:[1,2,11,12],hang:5,hanld:1,happen:10,hard:5,harder:5,hardwar:5,hautier:11,have:[1,2,5,6,7,10,11],hdlr:[2,11],hello:3,helper:[3,5],here:[5,11],herebi:11,hermitian:10,hessian:1,hf:[5,10],hfx:5,hi:0,high:[5,10,11],higher:10,highli:[10,11],hit:10,hnform:[1,10],hold:5,holder:11,hope:5,hopefulli:11,host:2,hostnam:2,hour:[5,10],howev:[3,5],hse:10,html_theme:0,html_theme_path:0,http:11,hundr:11,hybrid:[1,5],i:[2,3,5,6,10,11],ialgo:10,ibrion:1,ideal:11,identifi:5,ignor:[3,5,6,10],imaginari:9,immedi:[1,2,5,6,10],implement:[1,2,3,4,5,6,7,8,9,10,11],impli:11,imposs:11,imprecis:5,impress:5,improv:[1,2,5],inc:3,incar:[1,10,11],includ:[1,3,5,10,11],incompat:1,inconsist:[1,10],incorrect:1,incorrect_shift:10,incorrectsmearinghandl:10,increas:[1,5,10],increment:[1,3,11],indefinit:11,index:11,indic:[1,2,3,5,6,10],individu:2,infinit:[4,10],info:5,inform:[3,6,11],init:[7,10],initi:[2,3,5,6,8,9,10,11],initial_strain:10,initio:11,inner:5,inp:[5,6],input:[3,5,6,7,8,10,11],input_dict:3,input_fil:[5,8],input_filenam:10,input_set:10,insert:3,insid:5,instal:11,instanc:[2,5,10],instead:[1,3,8,10],insuffici:[5,11],integ:10,intend:0,intent:5,interfac:2,intern:[5,10],interpret:[2,12],interrupt:1,interuppt:2,interv:10,introdc:1,inv_rot_mat:10,invers:5,involv:11,io:[1,2,10,11],ionic:10,is_monitor:[1,2,5,6,10],is_termin:[1,2,5,10],ismear:[1,10,11],issu:[1,5,11],istart:10,isym:1,item:3,iter:5,its:[1,2,5,10],itself:[3,5],j:11,jain:11,janosh:1,jb:[2,11],jit:[2,11],job1:2,job2:2,job3:2,job:[1,2,4,12],jobid:11,jobs_common_param:[2,11],join:5,json:[1,2,3,5,7,11],jump:5,just:[2,5,10,11],k:10,keep:5,kei:[2,3,10,11],kenneth:0,keyword:3,kill:[5,10],kind:[5,6,8,10,11],known:11,kocher:11,konverg:10,kpar:10,kpoint:[1,4,10,11],kpoints_tran:10,kr:0,kr_small:0,kristin:11,kspace:10,kwarg:10,labort:10,ladder:[1,10],langevin:10,languag:3,lapack:10,larg:[0,5,10,11],larger:10,largesigmahandl:10,last:[1,5,10],lastli:5,latest:[1,11],latter:2,lattic:[1,10],lattice_direct:10,lbnl:11,lead:[2,5],least:5,leav:10,length:2,less:[5,10],let:[2,11],level:10,liabil:11,liabl:11,librari:[0,11],lightweight:5,like:[1,3,5,10,11],limit:[7,10,11],line:[1,4,5,10],linear:4,link:[2,11],list:[2,3,5,6,7,8,9,10,11],list_of_actions_taken:2,list_of_error:2,littl:5,load:[2,4,10],load_class:4,lobster:[1,2,11,12],lobster_cmd:7,lobsterfilesvalid:7,lobsterin:7,lobsterjob:7,lobsterout:7,lobter:7,log1:6,log:[5,11],log_fil:2,logic:1,longer:1,look:[5,7,10],loop:5,lot:5,low:5,lpead:10,lreal:1,lrf_comm:10,lrf_commut:10,lrfcommutatorhandl:10,lstop:10,lwave:10,lysogorskii:1,machinefil:11,made:[1,3,5],magmom:10,magnitud:10,mai:[1,2,5,10,11],main:[2,3,4,11],mainli:5,major:[1,11],make:[2,3,5,10],manag:[2,11],mani:[1,5,10,11],master:[4,5,10],match:10,materi:11,matrix:[5,10],max:[5,10],max_drift:10,max_error:[1,2,10,11],max_errors_per_handl:2,max_errors_per_job:2,max_it:5,max_num_correct:2,max_sam:5,max_step:[4,10],max_total_it:5,maxcorrectionserror:2,maxcorrectionsperhandlererror:2,maxcorrectionsperjoberror:2,maximum:[2,5,10],mdalgo:10,mean:[2,3,5,6,10,11],meant:11,measur:2,mechan:[1,2,11],memori:[5,10],merchant:11,merg:11,mesh:10,meshsymmetryerrorhandl:[10,11],meshsymmetryhandl:2,messag:[1,2,5,8,10],meta:1,metagga:10,metagga_opt_run:10,metal:[1,10],methfessel:10,method:[1,2,3,4,5,10,11],mev:10,michael:11,michaelwolloch:1,might:10,min:10,minim:5,minimum:[5,10],minimum_band_gap:5,minor:[1,11],minut:2,misc:1,miscellan:1,miss:10,mit:11,mitsuhiko:0,mix:5,mkhorton:1,mod:[3,4],modder:[3,5,6,10],moddermodif:[5,6,10],mode:[1,2,3,4,5,6,9,10,11],modif:[3,4,5,9,11],modifi:[3,5,6,10,11],modify_object:3,modul:[11,12],mol:8,molecul:9,molecule_perturb_scal:9,mongdodb:3,mongo:3,mongodb:3,monitor:[1,2,5,6,10],monitor_freq:2,monti:[1,2],more:[1,2,5,10,11],most:[0,5,11],mostli:3,move:[1,2,3,5],mp:2,mpirun:[5,10,11],mpnonscfset:10,mpscanrelaxset:10,msonabl:2,much:[1,2,5],multi:[1,4,10],multipl:3,multipli:9,must:[1,2,3,10],n:[5,9],n_applied_correct:2,naik:1,nam:5,name:[2,4,5,6,8,10,11],namespac:3,nativ:5,natoms_large_cel:10,nband:1,nbands_not_suffici:10,nbo:1,ncore:[1,10],ndarrai:9,nearing:10,neb:10,neb_std_err:10,neb_vasp:10,necessari:[1,5,8,10,11],necessarili:[5,10],need:[1,2,5,6,8,10,11],nefari:5,neg:[9,10],negative_freq_vec:9,neglect:5,nelect:1,nest:3,new_file_nam:3,next:10,ngx:10,ngy:10,ngz:10,nice:[2,5],nicht:10,nicht_konv:10,nionic_step:10,njob:11,no_actions_need:5,no_children:5,nois:10,non:[1,2,3,5,6,10],nonconvergingerrorhandl:10,none:[2,3,5,6,8,10,11],noninfring:11,nonrecoverableerror:2,normal:[1,5,7,10],notat:3,note:[2,3,5,10],notic:[2,5,6,10,11],now:[1,11],np:[9,11],npar:[1,10],npt:10,nsw:[1,11],number:[1,2,5,10,11],numer:[5,10],numericalprecisionhandl:5,nw:8,nwchem:[1,2,4,11,12],nwchem_cmd:8,nwchemerrorhandl:8,nwchemjob:8,nwinner:1,nwout:8,obj:3,object:[2,3,5,6,10,11],obtain:11,obvious:11,occup:5,occupi:5,occur:[1,2,5,6,10],octob:5,off:1,offer:5,offici:1,often:[5,10,11],okai:7,old:5,old_coord:9,older:10,onc:[1,2,5,10],one:[0,2,5,10,11],ong:[1,11],onli:[1,2,3,5,6,8,10],open:[5,7,11],oper:[5,10],oppos:[3,5],opposit:9,opt:2,optim:[1,5,10],option:[1,2,5,8],orbit:5,order:[2,5,11],org:11,orig:[5,6,7,8,10],origin:5,orthogon:[5,10],os:0,oscil:5,oszicar:10,ot:5,otheerwis:5,other:[1,2,5,7,10,11],otherwis:[2,11],out:[0,5,6,8,10,11],out_of_memori:[5,10],outcar:10,outer:5,outfil:5,outlin:11,output:[1,2,5,6,7,8,10,11],output_fil:[5,6,7,8,10],output_filenam:[6,7,8,10],output_vasprun:10,outsid:[2,5],over:2,overal:5,overhaul:1,overhead:5,overlap:5,overrid:[8,10],overridden:2,overview:11,overwritten:5,owner:3,packag:[1,11,12],page:0,parallel:2,param:[2,5,10,11],paramet:[2,3,5,6,7,8,10,11],pars:5,parser:5,part:5,particular:[1,2,5,10,11],particularli:[1,11],partit:2,pass:[2,5,6,10,11],passthrough:10,path:[0,2,3,10,11],pathnam:3,paxton:10,pb:[1,10],pbs_nodefil:11,pbs_walltim:10,pbswalltimehand:1,pbswalltimehandl:1,pead:10,pep8:11,per:[1,2,5,10],perfectli:5,perform:[1,2,3,4,5,6,8,10,11],permiss:11,permit:11,person:11,perspect:5,persson:11,perturb:9,perturb_coordin:9,petretto:1,pgf_orb_strict:5,phrase:1,ping:[1,11],pip:11,place:[3,5],plai:5,plane:[1,10],pleas:[8,11],plu:5,plugin:11,point:[5,10],point_group:10,polar:5,poll:[2,10],polling_time_step:2,pop:[3,10],popen:[2,5,6,10],popt:5,portion:11,poscar:[2,10,11],poscarerrorhandl:11,posit:10,positiveenergyerrorhandl:10,posmap:[1,10],possibl:[1,2,5],post:[1,2],postprocess:[2,5,6,7,8,10,11],potcar:10,potenti:[2,5,11],potim:[1,10],potimerrorhandl:10,pr:1,pre:2,pre_screen_hybrid:5,preced:3,precis:[1,5],precondit:10,precondition:5,prefer:3,prefix:[2,6],present:[5,8,10,11],preserv:10,prevent:10,previou:5,pricel:[1,10],print:[3,4,5],print_exampl:4,prioriti:2,probabl:[5,10],problem:[5,10],problemat:5,procedur:5,process:[2,5,10],product:[1,10],program:5,progress:[1,10],project:[0,11],proper:10,properli:[1,10],properti:[2,5,6,10,11],provid:[1,2,3,5,10,11],pseudo:5,pssyevx:10,publish:11,pull:3,pull_al:3,purif:5,purpos:[10,11],push:3,push_al:3,put:[0,11],pvasp:10,py3k:1,py:[0,1,5,11],pycodestyl:11,pymatgen:[1,3,8,10,11],pymatpro:3,pypi:11,pytest:11,python:[1,2,11],q:[1,9],qchem:[1,2,11,12],qu:1,queue:2,quick:10,quickli:2,quickstep:5,quit:5,rais:[2,3,5,6,10],raise_on_max:2,raises_runtime_error:[2,5,10],random:11,rang:11,rare:5,rate:11,rather:[5,10],reach:[2,5,10],read:[1,10],real:11,real_opt:10,real_optlai:[1,10],reason:[5,10],recogn:5,recommend:[1,5,10,11],record:10,recov:11,recover:5,recoveri:11,redirect:[5,8,10],reduc:[1,5,10],refactor:1,refer:[3,5],refin:[1,5],regular:10,reitz:0,rel:11,relat:[0,2],relax1:[2,5,10,11],relax2:[2,11],relax:[1,10,11],releas:[1,11],relev:7,reli:10,remain:[2,5,10],remedi:5,rememb:5,remov:[5,10],renam:[3,5,6,8,10],repars:[5,6,10],repo:11,report:5,repositori:0,request:[1,2,5,10],requir:[1,2,5,10],rerun:[2,10,11],research:11,reset:[2,5],restart:[2,5,6,10,11],restor:[1,5],restrict:11,resubmit:1,result:[2,10],returncodeerror:2,revamp:1,reversed_direct:9,rewrit:[5,6,10],rhosyg:10,richard:[1,11],right:11,rkingsburi:1,robust:[1,2,5,10,11],root:2,rot_mat:1,rot_matrix:10,rotat:[5,10],roughli:5,routin:[5,10],row:5,rpa:10,rspher:10,rudimentari:1,run:[1,2,4,5,6,7,8,10,11],run_interrupt:2,run_nwchem:[1,2,12],run_vasp:[1,2,12],runner:4,runtim:[2,5,10],runtimeerror:[1,2],s:[0,2,3,5,6,8,10,11],sai:[2,5,10],samblau:1,same:[5,11],sampl:[2,11],satisfi:10,save:[2,5],sbesselit:10,scale:[9,11],scan:10,scanmetalhandl:10,scf:[1,5,6],scheme:[5,10],scienc:11,scope:5,scratch:[1,2],scratch_dir:[1,2,11],scratch_link:2,screen:5,script:[1,4,11],se:[5,10],search:1,sec:[2,10],second:[2,5,10],section:5,see:[3,5,6,10,11],seg_fault:5,self:[5,11],sell:11,semiconductor:10,sensic:10,sensit:10,sent:[2,5,6,10],sentri:1,separ:[1,5],sequenc:[1,2,3,5,6,10,11],seri:[2,5,6,10,11],serializ:2,seriou:10,server:11,set:[1,2,3,5,6,10,11],settings_overrid:[2,5,8,10,11],settings_override_gga:5,settings_override_hybrid:5,setup:[1,2,5,6,7,8,10,11],sever:[5,11],sge:10,sgrcon:10,shall:11,shell:5,shift:[1,10],should:[1,2,3,5,7,10,11],show:[5,10],shown:5,shreya:11,shyam:1,shyamd:1,shyue:[1,11],sigabrt:5,sigma:10,signal:[2,5,6,10],signifi:5,signific:[1,10],significantli:1,sigsegv:5,similarli:11,simpl:[1,2,5],simpli:[2,3,5,6,10,11],simplifi:10,simul:[3,11],sinc:5,singl:[1,2,4,5],situat:[10,11],sizabl:5,skip:2,skip_over_error:2,slightli:10,slosh:5,slow:[1,5,10],slower:5,slurm:[5,10],small:[0,1,5,10],smear:[5,10],so:[3,5,10,11],softwar:11,solut:5,solv:5,solver:5,some:[1,2,5,7,10,11],someth:[5,10],sometim:[2,5,10],sort:2,sourc:[2,3,4,5,6,7,8,9,10,11],space:[1,2,10],spec:2,special:[3,10],specif:[1,2,3,4,5,6,7,10,11],specifi:[1,2,5,10,11],speed:[1,5,10],speedup:10,sphinx:11,spill:7,split:11,spuriou:1,sqrt:[1,10],stabl:1,stage:5,standard:[0,5,6,7,8,10],star:10,start:[1,2,10,11],static3:11,std_err:[5,10],std_err_lobst:7,std_feff_err:6,stderr:[5,10],stderr_fil:[5,6,7,10],stderrhandl:[5,10],stdout:[8,10],step:[1,2,3,4,5,10],stepsiz:5,steve:1,stop:[2,5,10],stopcar:10,stoppedrunhandl:10,store:[2,3,10],str:[2,3,5,6,7,8,10],strain:10,strict:[3,5,6,10],string:[2,3],strong:[5,10],structur:[2,9,10],stuck:5,style:[1,8,10],sub:[1,5,10,11],subclass:[2,11],subdir:10,subject:11,sublicens:11,submodul:[0,12],subpackag:12,subprocess:[5,6,10],subroutin:10,subsequ:10,subset:[1,10],subspac:[5,10],subspacematrix:10,substanti:11,succe:1,success:[1,2,5],suffici:[1,5,10,11],suffix:[2,5,10,11],sum:[9,11],summar:11,supercomput:1,suppli:[3,5,6,10,11],support:[1,2,3,5,6,10],suppress:5,sure:10,sy:0,symbol:2,symmetri:[1,10],symprec:10,symprec_nois:10,syntax:3,system:[1,2,4,5,10,11],t:[1,2,5,7,10],tag:10,tail:5,take:[3,5,11],taken:2,tar:[2,5,6],target:[4,11],task:[1,2,5,10],tempfil:2,temporari:2,tend:[10,11],tensil:10,term:[5,10,11],termin:[1,2,5,6,7,10,11],terminate_func:2,terminate_on_nonzero_returncod:2,test:[8,11],tet:10,tetirr:10,tetrahedron:[1,10],than:[1,5,10],thei:[5,11],them:[5,10],theme:0,theoret:5,thermostat:10,thi:[0,1,2,3,4,5,6,7,8,9,10,11],thing:5,those:11,though:[3,5,11],thousand:11,thre:10,three:[5,11],threshold:[7,10],through:[2,11],throughput:11,time:[1,2,5,10,11],timeout:[5,10],tip:5,tmp:[2,11],to_averag:10,todo:[5,8],togeth:5,toler:10,too:[1,5,7,10],too_few_band:10,tool:1,tort:11,total:[2,5,10,11],track:3,tradit:5,transfer:11,transform:5,transpar:1,treat:10,tri:[1,2],trip:5,tripl:[1,10],triple_product:10,tune:10,tupl:2,turn:1,two:[5,9,10,11],txt:[5,6,7,10],type:[1,2,5,6,10,11],typic:[9,10],unabl:10,unconverg:[1,5,6],unconvergederrorhandl:[6,10,11],unconvergedrelaxationerrorhandl:5,unconvergedscferrorhandl:5,under:11,underscor:3,undo:3,unecessari:5,unfix:2,unfortun:[5,10],uniform:11,uniqu:2,unit:11,unittest:11,univers:3,unknown:5,unless:3,unlik:[6,10],unphys:5,unrecover:2,unrecoverable_error:1,unscreen:5,unset:3,unstabl:5,unsupport:[3,5,6,10],until:[4,5,10],unwant:5,up:[1,2,5,6,10],updat:[1,5,10],upon:[2,5,7,10],us:[0,1,2,3,4,5,6,8,9,10,11],user:[2,5],usual:[2,3,5,7,10],utf:1,util:[1,4,12],valid:[1,2,7,11,12],validationerror:2,validatior:10,valu:[3,5,10,11],valueerror:[3,5,6,10],variabl:[1,10,11],varieti:5,variou:[3,4,5,6,8,9,10],vasp6:1,vasp:[1,2,4,5,7,11,12],vasp_cmd:[2,10,11],vasp_command:4,vasp_job_kwarg:10,vaspaeccarvalid:10,vasperrorhandl:[1,2,10,11],vaspfilesvalid:10,vaspinput:10,vaspinput_kei:10,vaspinputset:10,vaspjob:[1,2,10,11],vaspmodd:10,vaspnebjob:10,vaspnptmdvalid:10,vasprun:10,vasprunxmlvalid:[2,10,11],vastli:1,vecs1:9,vecs2:9,vector:[9,10],vector_list_diff:9,veri:[0,1,5,10,11],version:[3,10],versu:10,vi:10,via:[2,10,11],vibrat:9,vienna:11,vincent:11,virtual:5,vldr:[2,11],vol:10,vol_change_tol:10,vs:10,vtst:10,vtst_fix:10,wa:[2,5,10,11],wai:[1,2,4,5,11],wait:[1,2,5,10],wall:[1,10],wall_tim:10,walltim:[1,5,10],walltimehandl:[1,5,10],want:[2,10],warn:10,waroqui:1,warranti:11,wave:1,wavecar:10,wavefunct:[5,10],we:[2,5,10,11],well:[1,3,11],were:5,wfn:5,what:[3,10],whatev:[5,6,10],when:[1,2,5,10,11],where:[1,2,5,8,10,11],whether:[1,2,3,5,6,8,10,11],which:[1,2,3,5,6,8,10,11],whom:11,wide:5,wildcard:2,william:11,wise:9,wish:10,within:5,without:[3,5,6,10,11],won:[5,7,10],work:[1,2,5,10,11],workflow:[2,11],world:[3,11],wors:10,would:[5,10,11],wouldn:10,wrap:10,wrapper:11,write:[5,10,11],written:[2,10,11],wrong:5,x:[2,9,10],xc:5,xc_grid:5,xiaohui:1,xml:10,xrang:11,yaml:[1,2,4],yet:8,yield:2,you:[0,2,5,10,11],your:[0,10,11],yuri:1,zbrent:[1,10],zero:[1,2,10],zheev:10,zhegv:[1,10],zpotrf:[1,10],ztrtri:10},titles:["krTheme Sphinx Style","Change Log","custodian package","custodian.ansible package","custodian.cli package","custodian.cp2k package","custodian.feff package","custodian.lobster package","custodian.nwchem package","custodian.qchem package","custodian.vasp package","Custodian","custodian"],titleterms:{"0":1,"1":1,"10":1,"12":1,"13":1,"17":1,"2":1,"23":1,"24":1,"26":1,"3":1,"4":1,"5":1,"6":1,"7":1,"8":1,A:11,action:3,ansibl:3,api:11,calcul:11,chang:1,cite:11,cli:4,content:[2,3,4,5,6,7,8,9,10],control:11,converge_geometri:4,converge_kpoint:4,cp2k:5,cstdn:[4,11],custodian:[2,3,4,5,6,7,8,9,10,11,12],depend:11,development:11,doc:11,electron:11,exampl:11,feff:6,get:11,handler:[5,6,7,8,9,10],how:11,interpret:[3,5,6,10],job:[5,6,7,8,9,10,11],krtheme:0,licens:11,lobster:7,log:1,modul:[2,3,4,5,6,7,8,9,10],nwchem:8,option:11,packag:[2,3,4,5,6,7,8,9,10],practic:11,qchem:9,refer:11,requir:11,run_nwchem:4,run_vasp:4,simpl:11,spec:11,sphinx:0,stabl:11,structur:11,style:0,submodul:[2,3,4,5,6,7,8,9,10],subpackag:[2,3,5,6,7,8,9,10],usag:11,util:[2,5,9],v0:1,v1:1,v2017:1,v2019:1,v2021:1,v2022:1,valid:[5,10],vasp:10,version:[1,11],yaml:11}}) \ No newline at end of file diff --git a/docs_rst/changelog.rst b/docs_rst/changelog.rst index b10719a6..941d10a0 100644 --- a/docs_rst/changelog.rst +++ b/docs_rst/changelog.rst @@ -1,6 +1,10 @@ Change Log ========== +v2022.5.26 +---------- +* PR #219 from @samblau. Q-Chem updates to NBO, new geometry optimizer, revamped SCF error handling. + v2022.5.17 ---------- * PR #220 from @yury-lysogorskiy. Fix for NBANDS when NBANDS is very small. diff --git a/setup.py b/setup.py index 18beaaa5..22cbdbb8 100644 --- a/setup.py +++ b/setup.py @@ -11,7 +11,7 @@ setup( name="custodian", packages=find_packages(), - version="2022.5.17", + version="2022.5.26", install_requires=["monty>=2.0.6", "ruamel.yaml>=0.15.6", "sentry-sdk>=0.8.0"], extras_require={"vasp, nwchem, qchem": ["pymatgen>=2019.8.23"]}, package_data={},