Git, Versioning

How to bump a version

  1. ACT to check everything in

  2. OBSERVE current versioning state

  • Be on master of (i) a direct clone or (ii) clone-of-fork with master up-to-date with upstream (including tags!!!) and with upstream as remote.

  • says v1.1a1 & 007a9b6

>>> git tag

>>> cat psi4/
__version__ = '1.1a1'
__version_long = '1.1a1+007a9b6'
__version_upcoming_annotated_v_tag = '1.1a2'

>>> git describe --abbrev=7 --long --always HEAD

>>> git describe --abbrev=7 --long --dirty

>>> ./psi4/
Defining development snapshot version: 1.1a2.dev417+cbee32b (computed)
1.1a2.dev417 {master} cbee32b   1.0 <-- 1.1a2.dev417+cbee32b

>>> git diff
  • Observe that current latest tag matches metadata scipt and git describe, that GitHub releases matches metadata script, that upcoming in metadata script matches current versioner version.

  • Note that current tag is v1.1a1. Decide on imminent tag, say v1.1rc1.

  1. ACT to bump tag in code

  • Edit current & prospective tag in psi4/psi4/ Use your decided-upon tag v1.1rc1 and a speculative next tag, say v1.1rc2, and use 7 “z”s for the part you can’t predict.

>>> vi psi4/

>>> git diff
diff --git a/psi4/ b/psi4/
index 5d87b55..6cbc05e 100644
--- a/psi4/
+++ b/psi4/
@@ -1,6 +1,6 @@
-__version__ = '1.1a1'
-__version_long = '1.1a1+007a9b6'
-__version_upcoming_annotated_v_tag = '1.1a2'
+__version__ = '1.1rc1'
+__version_long = '1.1rc1+zzzzzzz'
+__version_upcoming_annotated_v_tag = '1.1rc2'

>>> git add psi4/

>>> git commit -m "v1.1rc1"
  1. OBSERVE undefined version state

>>> git describe --abbrev=7 --long --always HEAD

>>>  git describe --abbrev=7 --long --dirty

>>>  psi4/
Undefining version for irreconcilable tags: 1.1a1 (computed) vs 1.1rc1 (recorded)
undefined {master} 6100822   1.0 <-- undefined+6100822
  • Note 7-char git hash for the new commit, here “6100822”.

  1. ACT to bump tag in git, then bump git tag in code.

  • Use the decided-upon tag v1.1rc1 and the observed hash “6100822” to mint a new annotated tag, minding that “v”s are present here.

  • Use the observed hash to edit psi4/psi4/ and commit immediately.

>>> git tag -a v1.1rc1 6100822 -m "v1.1rc1"

>>> vi psi4/
>>> git diff
diff --git a/psi4/ b/psi4/
index 6cbc05e..fdc202e 100644
--- a/psi4/
+++ b/psi4/
@@ -1,5 +1,5 @@
 __version__ = '1.1rc1'
-__version_long = '1.1rc1+zzzzzzz'
+__version_long = '1.1rc1+6100822'
 __version_upcoming_annotated_v_tag = '1.1rc2'

>>> psi4/
Amazing, this can't actually happen that git hash stored at git commit.
>>> git add psi4/
>>> git commit -m "Records tag for v1.1rc1"
  1. OBSERVE current versioning state

  • Nothing to make note of, this is just a snapshot.

>>> psi4/
Defining development snapshot version: 1.1rc2.dev1+4e0596e (computed)
1.1rc2.dev1 {master} 4e0596e   1.0 <-- 1.1rc2.dev1+4e0596e

>>> git describe --abbrev=7 --long --always HEAD

>>> git describe --abbrev=7 --long --dirty

>>> git tag

>>> cat psi4/
__version__ = '1.1rc1'
__version_long = '1.1rc1+6100822'
__version_upcoming_annotated_v_tag = '1.1rc2'

>>> cat | head -8
__version__ = '1.1rc2.dev1'
__version_branch_name = 'master'
__version_cmake = ''
__version_is_clean = 'True'
__version_last_release = '1.0'
__version_long = '1.1rc2.dev1+4e0596e'
__version_prerelease = 'False'
__version_release = 'False'

>>> git log --oneline
4e0596e Records tag for v1.1rc1
6100822 v1.1rc1
cbee32b Fixes pcmsolver/scf for py3. Moves source for libefp upstream.
  1. ACT to inform remote of bump

  • Temporarily disengage “Include administrators” on protected master branch.

>>> git push origin master
>>> git push origin v1.1rc1

How to create and remove an annotated Git tag on a remote

PSI4 versioning only works with annotated tags, not lightweight tags as are created with the GitHub interface

  • Create annotated tag:

    >>> git tag -a v1.1a1 <git hash if not current> -m "v1.1a1"
    >>> git push origin v1.1a1
  • Delete tag:

    >>> git tag -d v1.1a1
    >>> git push origin :refs/tags/v1.1a1
  • Pull tags:

    >>> git fetch <remote> 'refs/tags/*:refs/tags/*'

What Psi4 version is running

  • Psithon / from the executable:

    >>> psi4 --version
  • PsiAPI / from the library:

    >>> python -c "import psi4; print(psi4.__version__)"
  • Output file header gives info like the print_header() below.

  • Function print_header() returns a summary of citation, version, and git information about PSI4. Function version_formatter() can return version and git information in any desired format string.

    >>> import psi4
    >>> psi4.print_header()
              Psi4: An Open-Source Ab Initio Electronic Structure Package
                                   Psi4 1.1rc2.dev17
                             Git: Rev {condadoc} c852257 dirty
        R. M. Parrish, L. A. Burns, D. G. A. Smith, A. C. Simmonett,
        A. E. DePrince III, E. G. Hohenstein, U. Bozkaya, A. Yu. Sokolov,
        R. Di Remigio, R. M. Richard, J. F. Gonthier, A. M. James,
        H. R. McAlexander, A. Kumar, M. Saitow, X. Wang, B. P. Pritchard,
        P. Verma, H. F. Schaefer III, K. Patkowski, R. A. King, E. F. Valeev,
        F. A. Evangelista, J. M. Turney, T. D. Crawford, and C. D. Sherrill,
        Psi4 started on: Friday, 28 April 2017 07:31PM
        Process ID:  95107
        PSIDATADIR: /Users/johndoe/psi4/objdir8/stage/usr/local/psi4/share/psi4
        Memory:     500.0 MiB
        Threads:    1
    >>> psi4.version_formatter()
    >>> psi4.version_formatter('all')
    '1.1rc2.dev17 {condadoc} c852257 dirty  1.0 <-- 1.1rc2.dev17+c852257'
    >>> psi4.version_formatter("""{{{branch}}} {versionlong}""")
    '{condadoc} 1.1rc2.dev17+c852257'

How to locate non-ascii characters in the codebase

Neither the Python interpreter nor Sphinx like non-ASCII characters one bit, though the errors may be intermittant. Output files are usually ok, so Jerome can live, for now. To aid in tracking down offenders, here’s the vi and grep search strings. In the docs, you want to use the substitutions in psi4/doc/sphinxman/source/abbr_accents.rst instead of the actual characters.

# vim

# bash
grep -r --color='auto' -P -n "[^\x00-\x7F]" psi4/

How to fix “Psi4 undefined” version

When in a git repo, the versioner uses git describe and psi4/ to compute the version. If you don’t have all the latest tags, this mechanism can’t work. To solve, pull tags and remake.

# upstream in `git remote -v` points to
>>> git fetch upstream 'refs/tags/*:refs/tags/*'
>>> make
# version healed

How to fix “cannot import name ‘core’ from {top-level-psi4-dir}

First, what’s happening? sys.path (where modules can be imported from in python) starts with ''. If you export PYTHONPATH={objdir}/stage/{prefix}/lib/{pymod_lib_dir}:$PYTHONPATH to make PsiAPI easy, that inserts starting in pos’n 1 (0-indexed), so '' still at the head of sys.path. Now, if you try to run a psiapi/python file from {top-level-psi4-dir} that contains import psi4, it will find the source tree psi4/ and fail because there’s no around. That is, it’s finding what looks to be the psi4 module dir structure . when the one it wants is what you inserted into PYTHONPATH at pos’n 1.

The way around this is to move the python file you’re running to any other directory. Or, within the file, do sys.path.insert(0, {objdir}/stage/{prefix}/lib/{pymod_lib_dir}.

How to find tests without output.ref

Ideally, each new test or much-altered test should add its own output.ref. When that doesn’t happen, this command helps.

find tests/ -mindepth 1 -maxdepth 1 -type d '!' -exec test -e "{}/output.ref" ";" -print

How to do GitHub issue management and code review

  1. Anyone, core-dev or not, is encouraged to review PRs. It’s actually good practice for interacting with other open-source projects, where you don’t have the advantage of knowing or working with the contributors. Before venturing into projects on GitHub where you don’t know the maintainers, it doesn’t hurt to read .

  2. Psi4 is a learning tool for all involved, so partial reviews in areas of confidence and questions and comments on PRs in general are encouraged.

  3. Approving before CI completes is fine, though it can be mildly personally embarrassing when CI catches something you didn’t.

  4. All main branches (master and 1.N.x maintenance) are protected by GitHub, including administrators, so even with write access, no one can accidentally push (master) or rewrite the history (master and maintenance).

  5. PR owners who also have maintainer status can merge their PRs as GitHub enforces two external reviews.

  6. Unless there’s been a lot of discussion on core-dev about merge order, generally the 2nd positive reviewer merges the PR. Also fine to add review and leave merge for later.

  7. Presently only Azure is set up as a required-to-merge service. Incomplete GHA Ecosystem or Docs won’t block merging, but we do usually let it complete before merging unless it’s a trivial PR.

  8. We don’t enforce branches to be up to date before merging since that’d be a lot of extra CI time and coordination when merging several PRs in a day. So, if a PR hasn’t been updated in a while, and a reviewer is nervous about PR interference, fine to ask submitter to rebase. Or, there’s an update button on the PR – but if this is used, warn the submitted that their remote and local branches will be out of sync. For this reason, we try to merge newer contributors first so the rebase falls on more experienced contributors.

  9. Ideally a PR consists of atomic, compilable commits. It almost never happens, so unless there’s been discussion, squash merge all PRs.

  10. When discussion on issue has overcome the original problem and settled on needing long-term work, fine to move the long-term item to Wish List and close issue.