[votca/votca] 776d7f: CI: do not run CI on tags
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Christoph Junghans
Oct 16, 2024, 4:27:22 PM10/16/24
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Branch: refs/heads/libint2_warning
Home: https://github.com/votca/votca
Commit: 776d7f3d4f662159d96456b4d0934c90c16b35b1
https://github.com/votca/votca/commit/776d7f3d4f662159d96456b4d0934c90c16b35b1
Author: Christoph Junghans <jung...@votca.org>
Date: 2024-07-16 (Tue, 16 Jul 2024)
Changed paths:
M .github/workflows/freebsd.yml
Log Message:
-----------
CI: do not run CI on tags
Commit: bb729fe6b335e19233a5cf001fce2f6b39cb48cc
https://github.com/votca/votca/commit/bb729fe6b335e19233a5cf001fce2f6b39cb48cc
Author: Christoph Junghans <jung...@votca.org>
Date: 2024-07-16 (Tue, 16 Jul 2024)
Changed paths:
R .github/workflows/draft-pdf.yml
Log Message:
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CI: remove JOSS pdf generation
Commit: d58e8d958b425ffbe77e7249e040782b8bcd2f26
https://github.com/votca/votca/commit/d58e8d958b425ffbe77e7249e040782b8bcd2f26
Author: Votca Bot <git...@votca.org>
Date: 2024-07-16 (Tue, 16 Jul 2024)
Changed paths:
M CHANGELOG.rst
Log Message:
-----------
Update CHANGELOG.rst
Commit: f4e17b5e01e56d38e1f4a8ecc7c292e1dc50c6f6
https://github.com/votca/votca/commit/f4e17b5e01e56d38e1f4a8ecc7c292e1dc50c6f6
Author: Christoph Junghans <jung...@votca.org>
Date: 2024-07-20 (Sat, 20 Jul 2024)
Changed paths:
M CHANGELOG.rst
M papers/v2024.1/paper.bib
M papers/v2024.1/paper.md
Log Message:
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Merge branch 'master' into update_ci
Commit: b2a4eafcb713667f8a1404551df3c66804a6de8f
https://github.com/votca/votca/commit/b2a4eafcb713667f8a1404551df3c66804a6de8f
Author: Christoph Junghans <jung...@votca.org>
Date: 2024-07-23 (Tue, 23 Jul 2024)
Changed paths:
M CITATION.cff
Log Message:
-----------
Update CITATION.cff
Commit: 9941021c4f923c3ac8d49934e29d106b3f4cd04d
https://github.com/votca/votca/commit/9941021c4f923c3ac8d49934e29d106b3f4cd04d
Author: Bjoern Baumeier <b.bau...@tue.nl>
Date: 2024-07-23 (Tue, 23 Jul 2024)
Changed paths:
M CITATION.cff
Log Message:
-----------
Update CITATION.cff
Commit: a3a46552158a59f03b8806411126cce061486a0a
https://github.com/votca/votca/commit/a3a46552158a59f03b8806411126cce061486a0a
Author: Christoph Junghans <jung...@votca.org>
Date: 2024-07-23 (Tue, 23 Jul 2024)
Changed paths:
M CMakeLists.txt
M papers/v2024.1/README.md
Log Message:
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update doi url
Commit: 04771d5d045a4fe949f0281fd1cec51fc9d0bd78
https://github.com/votca/votca/commit/04771d5d045a4fe949f0281fd1cec51fc9d0bd78
Author: Christoph Junghans <jung...@votca.org>
Date: 2024-07-23 (Tue, 23 Jul 2024)
Changed paths:
M CITATION.cff
Log Message:
-----------
add some affiliations back
Commit: c0f4e138ebf01c307513e5d320f238d3b9ace66d
https://github.com/votca/votca/commit/c0f4e138ebf01c307513e5d320f238d3b9ace66d
Author: Christoph Junghans <jung...@votca.org>
Date: 2024-07-23 (Tue, 23 Jul 2024)
Changed paths:
M CITATION.cff
Log Message:
-----------
Update CITATION.cff
Commit: 966e7aa94c1a73d33ccc282f6ab7e54a944e4373
https://github.com/votca/votca/commit/966e7aa94c1a73d33ccc282f6ab7e54a944e4373
Author: Votca Bot <git...@votca.org>
Date: 2024-07-23 (Tue, 23 Jul 2024)
Changed paths:
M CHANGELOG.rst
Log Message:
-----------
Update CHANGELOG.rst
Commit: c4772020c3d1721d1d72f650651bdf7ef632a2d4
https://github.com/votca/votca/commit/c4772020c3d1721d1d72f650651bdf7ef632a2d4
Author: Christoph Junghans <jung...@votca.org>
Date: 2024-07-23 (Tue, 23 Jul 2024)
Changed paths:
M CHANGELOG.rst
M CITATION.cff
M CMakeLists.txt
M papers/v2024.1/README.md
Log Message:
-----------
Merge pull request #1155 from votca/update_citation
Update CITATION.cff
Commit: f7f8ab16013c1b4a669945f3efc45c83303d3396
https://github.com/votca/votca/commit/f7f8ab16013c1b4a669945f3efc45c83303d3396
Author: Christoph Junghans <jung...@votca.org>
Date: 2024-07-23 (Tue, 23 Jul 2024)
Changed paths:
M CHANGELOG.rst
M CITATION.cff
M CMakeLists.txt
M csg-tutorials/methanol-water/X_0.062/re/run.sh
M csg-tutorials/methanol-water/X_0.062/simplex/run.sh
M csg-tutorials/methanol-water/X_0.5/re/run.sh
M csg-tutorials/methanol-water/X_0.5/simplex/run.sh
M csg-tutorials/methanol-water/X_0.938/re/run.sh
M csg-tutorials/methanol-water/X_0.938/simplex/run.sh
M csg-tutorials/propane/imc-ibiintra/pre/run.sh
M csg-tutorials/propane/imc-ibiintra/run.sh
M csg-tutorials/propane/imc/pre/run.sh
M csg-tutorials/propane/imc/run.sh
M csg-tutorials/propane/single_chain/run_fmatch.sh
M csg-tutorials/spce/ibi_espressopp/spce.py
M papers/v2024.1/README.md
M papers/v2024.1/paper.bib
M papers/v2024.1/paper.md
M xtp-tutorials/pyxtp/scripts/run_energy.py
M xtp-tutorials/pyxtp/scripts/run_gradient.py
M xtp-tutorials/pyxtp/scripts/run_optimization.py
Log Message:
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Merge branch 'master' into update_ci
Commit: cffd1152758abb98f3888e2a71164bc222fe2166
https://github.com/votca/votca/commit/cffd1152758abb98f3888e2a71164bc222fe2166
Author: Votca Bot <git...@votca.org>
Date: 2024-07-23 (Tue, 23 Jul 2024)
Changed paths:
R .github/workflows/draft-pdf.yml
M .github/workflows/freebsd.yml
M CHANGELOG.rst
Log Message:
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Merge pull request #1146 from votca/update_ci
Clean up CI
Commit: 1a486d60ed48f709d46a2dcf1d29a2ba5f81eb11
https://github.com/votca/votca/commit/1a486d60ed48f709d46a2dcf1d29a2ba5f81eb11
Author: Bjoern Baumeier <b.bau...@tue.nl>
Date: 2024-07-24 (Wed, 24 Jul 2024)
Changed paths:
M README.rst
Log Message:
-----------
Update README.rst
Commit: ec23810db11ea15e8feeb17b1338bf06e2b01ee5
https://github.com/votca/votca/commit/ec23810db11ea15e8feeb17b1338bf06e2b01ee5
Author: Bjoern Baumeier <b.bau...@tue.nl>
Date: 2024-08-01 (Thu, 01 Aug 2024)
Changed paths:
M xtp/src/libxtp/qmpackages/orca.cc
Log Message:
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changed LOG in ORCA 6
Commit: 30d6b4633f47423979b43571553a4e8c303d39b8
https://github.com/votca/votca/commit/30d6b4633f47423979b43571553a4e8c303d39b8
Author: Votca Bot <git...@votca.org>
Date: 2024-08-01 (Thu, 01 Aug 2024)
Changed paths:
M xtp/src/libxtp/qmpackages/orca.cc
Log Message:
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Format code using clang-format version 18.1.6 (Fedora 18.1.6-3.fc40)
Commit: df0c97e221b13a32913b866331ff7f314ae80944
https://github.com/votca/votca/commit/df0c97e221b13a32913b866331ff7f314ae80944
Author: Votca Bot <git...@votca.org>
Date: 2024-08-01 (Thu, 01 Aug 2024)
Changed paths:
M CHANGELOG.rst
Log Message:
-----------
Update CHANGELOG.rst
Commit: c537c32968b8ea40b9e92b03c487b748a6aef8dd
https://github.com/votca/votca/commit/c537c32968b8ea40b9e92b03c487b748a6aef8dd
Author: Bjoern Baumeier <b.bau...@tue.nl>
Date: 2024-08-01 (Thu, 01 Aug 2024)
Changed paths:
M xtp/src/libxtp/qmpackages/orca.cc
Log Message:
-----------
initialize orca_major_version
Commit: 6b9e3293a9d4013043dc3c50a1352582f00fcfb6
https://github.com/votca/votca/commit/6b9e3293a9d4013043dc3c50a1352582f00fcfb6
Author: Bjoern Baumeier <b.bau...@tue.nl>
Date: 2024-08-01 (Thu, 01 Aug 2024)
Changed paths:
M CHANGELOG.rst
M xtp/src/libxtp/qmpackages/orca.cc
Log Message:
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Merge pull request #1157 from votca/ORCA6
changed LOG reading for ORCA 6
Commit: 4c71e7c6360efa6ea1ab721738c66fa4b33af873
https://github.com/votca/votca/commit/4c71e7c6360efa6ea1ab721738c66fa4b33af873
Author: Christoph Junghans <jung...@votca.org>
Date: 2024-08-16 (Fri, 16 Aug 2024)
Changed paths:
M .github/workflows/freebsd.yml
Log Message:
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CI: use vmactions/FreeBSB@v1
Commit: 46f1dba6362f723efb7ac0efc0d542beeabaf6d6
https://github.com/votca/votca/commit/46f1dba6362f723efb7ac0efc0d542beeabaf6d6
Author: Votca Bot <git...@votca.org>
Date: 2024-08-27 (Tue, 27 Aug 2024)
Changed paths:
M CHANGELOG.rst
Log Message:
-----------
Update CHANGELOG.rst
Commit: 1d005b889c090121dfebfa9ea4c04b622a578a85
https://github.com/votca/votca/commit/1d005b889c090121dfebfa9ea4c04b622a578a85
Author: Christoph Junghans <jung...@votca.org>
Date: 2024-08-27 (Tue, 27 Aug 2024)
Changed paths:
M .github/workflows/freebsd.yml
M CHANGELOG.rst
Log Message:
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Merge pull request #1160 from votca/freebsd_ci
CI: use vmactions/FreeBSD@v1
Commit: eba25a49f4b161b44382d77d31d09b29167db6c7
https://github.com/votca/votca/commit/eba25a49f4b161b44382d77d31d09b29167db6c7
Author: Christoph Junghans <jung...@votca.org>
Date: 2024-08-27 (Tue, 27 Aug 2024)
Changed paths:
M .github/workflows/continuous-integration-workflow.yml
Log Message:
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CI: dump codecov to v4
Commit: 8d9997eacaba61914b7f2d0d63fa32ba74b20d64
https://github.com/votca/votca/commit/8d9997eacaba61914b7f2d0d63fa32ba74b20d64
Author: Christoph Junghans <jung...@votca.org>
Date: 2024-08-27 (Tue, 27 Aug 2024)
Changed paths:
M CHANGELOG.rst
Log Message:
-----------
Update CHANGELOG.rst
Commit: 8d8f4acb544fbff2b1850f621f241f0bbd5f6bf1
https://github.com/votca/votca/commit/8d8f4acb544fbff2b1850f621f241f0bbd5f6bf1
Author: Christoph Junghans <jung...@votca.org>
Date: 2024-08-27 (Tue, 27 Aug 2024)
Changed paths:
M .github/workflows/continuous-integration-workflow.yml
Log Message:
-----------
CI: add codecov token
Commit: d7a25abfb67e40e05ff4f2cae3d92a023e395368
https://github.com/votca/votca/commit/d7a25abfb67e40e05ff4f2cae3d92a023e395368
Author: Christoph Junghans <jung...@votca.org>
Date: 2024-08-27 (Tue, 27 Aug 2024)
Changed paths:
M .github/workflows/docker-build.yml
Log Message:
-----------
CI: bump docker actions
Commit: 7e1bcae2dccd47b03c32b2b07f31a99c7409a0fb
https://github.com/votca/votca/commit/7e1bcae2dccd47b03c32b2b07f31a99c7409a0fb
Author: Christoph Junghans <jung...@votca.org>
Date: 2024-08-28 (Wed, 28 Aug 2024)
Changed paths:
M .gitignore
Log Message:
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.gitignore: ignore gcov files
Commit: 91b1086741af19b905099ef0db966979a3fb67a0
https://github.com/votca/votca/commit/91b1086741af19b905099ef0db966979a3fb67a0
Author: Christoph Junghans <jung...@votca.org>
Date: 2024-08-28 (Wed, 28 Aug 2024)
Changed paths:
M .github/workflows/continuous-integration-workflow.yml
M .github/workflows/docker-build.yml
M .gitignore
M CHANGELOG.rst
Log Message:
-----------
Merge pull request #1161 from votca/ci_codecov
CI: bump codecov to v4
Commit: ed209e8786d13f3f5f111e74c1e96c71ae3afeed
https://github.com/votca/votca/commit/ed209e8786d13f3f5f111e74c1e96c71ae3afeed
Author: Christoph Junghans <jung...@votca.org>
Date: 2024-08-28 (Wed, 28 Aug 2024)
Changed paths:
M .github/workflows/docker-build.yml
M CHANGELOG.rst
Log Message:
-----------
CI: update docker actions
Commit: 6c1ff36034a0bce39bec6256d1e118cf8caec3a1
https://github.com/votca/votca/commit/6c1ff36034a0bce39bec6256d1e118cf8caec3a1
Author: Christoph Junghans <jung...@votca.org>
Date: 2024-08-28 (Wed, 28 Aug 2024)
Changed paths:
M CHANGELOG.rst
Log Message:
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CHANGELOG.rst: fixed a typo
Commit: 334ac63c5bfebe1801a4b17c2357c17b539ae536
https://github.com/votca/votca/commit/334ac63c5bfebe1801a4b17c2357c17b539ae536
Author: Christoph Junghans <jung...@votca.org>
Date: 2024-08-28 (Wed, 28 Aug 2024)
Changed paths:
M .github/workflows/docker-build.yml
M CHANGELOG.rst
Log Message:
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Merge pull request #1162 from votca/ci_update
CI: update docker actions
Commit: 56348bde56c5e81bdfe21b6e741e6b6f91e5e5e3
https://github.com/votca/votca/commit/56348bde56c5e81bdfe21b6e741e6b6f91e5e5e3
Author: Votca Bot <git...@votca.org>
Date: 2024-09-29 (Sun, 29 Sep 2024)
Changed paths:
M CHANGELOG.rst
M CMakeLists.txt
M README.rst
M share/sphinx/INSTALL.rst
Log Message:
-----------
Version bumped to 2024.2
Commit: e7b4d14bf98f623af77e02b707fbc8aae8e69397
https://github.com/votca/votca/commit/e7b4d14bf98f623af77e02b707fbc8aae8e69397
Author: Votca Bot <git...@votca.org>
Date: 2024-09-29 (Sun, 29 Sep 2024)
Changed paths:
M CMakeLists.txt
Log Message:
-----------
Version bumped to 2024.2-dev
Commit: 30631ad7cdf2c163126a1b35f13236ade22398d5
https://github.com/votca/votca/commit/30631ad7cdf2c163126a1b35f13236ade22398d5
Author: Votca Bot <git...@votca.org>
Date: 2024-09-29 (Sun, 29 Sep 2024)
Changed paths:
M CHANGELOG.rst
Log Message:
-----------
CHANGELOG: add 2024.2-dev section
Commit: bc6eae2ecb040b1a5d4a1a13eb965ceafd9d70dd
https://github.com/votca/votca/commit/bc6eae2ecb040b1a5d4a1a13eb965ceafd9d70dd
Author: Christoph Junghans <jung...@votca.org>
Date: 2024-10-16 (Wed, 16 Oct 2024)
Changed paths:
M .github/workflows/continuous-integration-workflow.yml
M .github/workflows/docker-build.yml
R .github/workflows/draft-pdf.yml
M .github/workflows/freebsd.yml
M .gitignore
M CHANGELOG.rst
M CITATION.cff
M CMakeLists.txt
M README.rst
M papers/v2024.1/README.md
M share/sphinx/INSTALL.rst
M xtp/src/libxtp/qmpackages/orca.cc
Log Message:
-----------
Merge remote-tracking branch 'origin/master' into libint2_warning
Compare: https://github.com/votca/votca/compare/eb1d968ee486...bc6eae2ecb04
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Home: https://github.com/votca/votca
Commit: 776d7f3d4f662159d96456b4d0934c90c16b35b1
https://github.com/votca/votca/commit/776d7f3d4f662159d96456b4d0934c90c16b35b1
Author: Christoph Junghans <jung...@votca.org>
Date: 2024-07-16 (Tue, 16 Jul 2024)
Changed paths:
M .github/workflows/freebsd.yml
Log Message:
-----------
CI: do not run CI on tags
Commit: bb729fe6b335e19233a5cf001fce2f6b39cb48cc
https://github.com/votca/votca/commit/bb729fe6b335e19233a5cf001fce2f6b39cb48cc
Author: Christoph Junghans <jung...@votca.org>
Date: 2024-07-16 (Tue, 16 Jul 2024)
Changed paths:
R .github/workflows/draft-pdf.yml
Log Message:
-----------
CI: remove JOSS pdf generation
Commit: d58e8d958b425ffbe77e7249e040782b8bcd2f26
https://github.com/votca/votca/commit/d58e8d958b425ffbe77e7249e040782b8bcd2f26
Author: Votca Bot <git...@votca.org>
Date: 2024-07-16 (Tue, 16 Jul 2024)
Changed paths:
M CHANGELOG.rst
Log Message:
-----------
Update CHANGELOG.rst
Commit: f4e17b5e01e56d38e1f4a8ecc7c292e1dc50c6f6
https://github.com/votca/votca/commit/f4e17b5e01e56d38e1f4a8ecc7c292e1dc50c6f6
Author: Christoph Junghans <jung...@votca.org>
Date: 2024-07-20 (Sat, 20 Jul 2024)
Changed paths:
M CHANGELOG.rst
M papers/v2024.1/paper.bib
M papers/v2024.1/paper.md
Log Message:
-----------
Merge branch 'master' into update_ci
Commit: b2a4eafcb713667f8a1404551df3c66804a6de8f
https://github.com/votca/votca/commit/b2a4eafcb713667f8a1404551df3c66804a6de8f
Author: Christoph Junghans <jung...@votca.org>
Date: 2024-07-23 (Tue, 23 Jul 2024)
Changed paths:
M CITATION.cff
Log Message:
-----------
Update CITATION.cff
Commit: 9941021c4f923c3ac8d49934e29d106b3f4cd04d
https://github.com/votca/votca/commit/9941021c4f923c3ac8d49934e29d106b3f4cd04d
Author: Bjoern Baumeier <b.bau...@tue.nl>
Date: 2024-07-23 (Tue, 23 Jul 2024)
Changed paths:
M CITATION.cff
Log Message:
-----------
Update CITATION.cff
Commit: a3a46552158a59f03b8806411126cce061486a0a
https://github.com/votca/votca/commit/a3a46552158a59f03b8806411126cce061486a0a
Author: Christoph Junghans <jung...@votca.org>
Date: 2024-07-23 (Tue, 23 Jul 2024)
Changed paths:
M CMakeLists.txt
M papers/v2024.1/README.md
Log Message:
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update doi url
Commit: 04771d5d045a4fe949f0281fd1cec51fc9d0bd78
https://github.com/votca/votca/commit/04771d5d045a4fe949f0281fd1cec51fc9d0bd78
Author: Christoph Junghans <jung...@votca.org>
Date: 2024-07-23 (Tue, 23 Jul 2024)
Changed paths:
M CITATION.cff
Log Message:
-----------
add some affiliations back
Commit: c0f4e138ebf01c307513e5d320f238d3b9ace66d
https://github.com/votca/votca/commit/c0f4e138ebf01c307513e5d320f238d3b9ace66d
Author: Christoph Junghans <jung...@votca.org>
Date: 2024-07-23 (Tue, 23 Jul 2024)
Changed paths:
M CITATION.cff
Log Message:
-----------
Update CITATION.cff
Commit: 966e7aa94c1a73d33ccc282f6ab7e54a944e4373
https://github.com/votca/votca/commit/966e7aa94c1a73d33ccc282f6ab7e54a944e4373
Author: Votca Bot <git...@votca.org>
Date: 2024-07-23 (Tue, 23 Jul 2024)
Changed paths:
M CHANGELOG.rst
Log Message:
-----------
Update CHANGELOG.rst
Commit: c4772020c3d1721d1d72f650651bdf7ef632a2d4
https://github.com/votca/votca/commit/c4772020c3d1721d1d72f650651bdf7ef632a2d4
Author: Christoph Junghans <jung...@votca.org>
Date: 2024-07-23 (Tue, 23 Jul 2024)
Changed paths:
M CHANGELOG.rst
M CITATION.cff
M CMakeLists.txt
M papers/v2024.1/README.md
Log Message:
-----------
Merge pull request #1155 from votca/update_citation
Update CITATION.cff
Commit: f7f8ab16013c1b4a669945f3efc45c83303d3396
https://github.com/votca/votca/commit/f7f8ab16013c1b4a669945f3efc45c83303d3396
Author: Christoph Junghans <jung...@votca.org>
Date: 2024-07-23 (Tue, 23 Jul 2024)
Changed paths:
M CHANGELOG.rst
M CITATION.cff
M CMakeLists.txt
M csg-tutorials/methanol-water/X_0.062/re/run.sh
M csg-tutorials/methanol-water/X_0.062/simplex/run.sh
M csg-tutorials/methanol-water/X_0.5/re/run.sh
M csg-tutorials/methanol-water/X_0.5/simplex/run.sh
M csg-tutorials/methanol-water/X_0.938/re/run.sh
M csg-tutorials/methanol-water/X_0.938/simplex/run.sh
M csg-tutorials/propane/imc-ibiintra/pre/run.sh
M csg-tutorials/propane/imc-ibiintra/run.sh
M csg-tutorials/propane/imc/pre/run.sh
M csg-tutorials/propane/imc/run.sh
M csg-tutorials/propane/single_chain/run_fmatch.sh
M csg-tutorials/spce/ibi_espressopp/spce.py
M papers/v2024.1/README.md
M papers/v2024.1/paper.bib
M papers/v2024.1/paper.md
M xtp-tutorials/pyxtp/scripts/run_energy.py
M xtp-tutorials/pyxtp/scripts/run_gradient.py
M xtp-tutorials/pyxtp/scripts/run_optimization.py
Log Message:
-----------
Merge branch 'master' into update_ci
Commit: cffd1152758abb98f3888e2a71164bc222fe2166
https://github.com/votca/votca/commit/cffd1152758abb98f3888e2a71164bc222fe2166
Author: Votca Bot <git...@votca.org>
Date: 2024-07-23 (Tue, 23 Jul 2024)
Changed paths:
R .github/workflows/draft-pdf.yml
M .github/workflows/freebsd.yml
M CHANGELOG.rst
Log Message:
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Merge pull request #1146 from votca/update_ci
Clean up CI
Commit: 1a486d60ed48f709d46a2dcf1d29a2ba5f81eb11
https://github.com/votca/votca/commit/1a486d60ed48f709d46a2dcf1d29a2ba5f81eb11
Author: Bjoern Baumeier <b.bau...@tue.nl>
Date: 2024-07-24 (Wed, 24 Jul 2024)
Changed paths:
M README.rst
Log Message:
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Update README.rst
Commit: ec23810db11ea15e8feeb17b1338bf06e2b01ee5
https://github.com/votca/votca/commit/ec23810db11ea15e8feeb17b1338bf06e2b01ee5
Author: Bjoern Baumeier <b.bau...@tue.nl>
Date: 2024-08-01 (Thu, 01 Aug 2024)
Changed paths:
M xtp/src/libxtp/qmpackages/orca.cc
Log Message:
-----------
changed LOG in ORCA 6
Commit: 30d6b4633f47423979b43571553a4e8c303d39b8
https://github.com/votca/votca/commit/30d6b4633f47423979b43571553a4e8c303d39b8
Author: Votca Bot <git...@votca.org>
Date: 2024-08-01 (Thu, 01 Aug 2024)
Changed paths:
M xtp/src/libxtp/qmpackages/orca.cc
Log Message:
-----------
Format code using clang-format version 18.1.6 (Fedora 18.1.6-3.fc40)
Commit: df0c97e221b13a32913b866331ff7f314ae80944
https://github.com/votca/votca/commit/df0c97e221b13a32913b866331ff7f314ae80944
Author: Votca Bot <git...@votca.org>
Date: 2024-08-01 (Thu, 01 Aug 2024)
Changed paths:
M CHANGELOG.rst
Log Message:
-----------
Update CHANGELOG.rst
Commit: c537c32968b8ea40b9e92b03c487b748a6aef8dd
https://github.com/votca/votca/commit/c537c32968b8ea40b9e92b03c487b748a6aef8dd
Author: Bjoern Baumeier <b.bau...@tue.nl>
Date: 2024-08-01 (Thu, 01 Aug 2024)
Changed paths:
M xtp/src/libxtp/qmpackages/orca.cc
Log Message:
-----------
initialize orca_major_version
Commit: 6b9e3293a9d4013043dc3c50a1352582f00fcfb6
https://github.com/votca/votca/commit/6b9e3293a9d4013043dc3c50a1352582f00fcfb6
Author: Bjoern Baumeier <b.bau...@tue.nl>
Date: 2024-08-01 (Thu, 01 Aug 2024)
Changed paths:
M CHANGELOG.rst
M xtp/src/libxtp/qmpackages/orca.cc
Log Message:
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Merge pull request #1157 from votca/ORCA6
changed LOG reading for ORCA 6
Commit: 4c71e7c6360efa6ea1ab721738c66fa4b33af873
https://github.com/votca/votca/commit/4c71e7c6360efa6ea1ab721738c66fa4b33af873
Author: Christoph Junghans <jung...@votca.org>
Date: 2024-08-16 (Fri, 16 Aug 2024)
Changed paths:
M .github/workflows/freebsd.yml
Log Message:
-----------
CI: use vmactions/FreeBSB@v1
Commit: 46f1dba6362f723efb7ac0efc0d542beeabaf6d6
https://github.com/votca/votca/commit/46f1dba6362f723efb7ac0efc0d542beeabaf6d6
Author: Votca Bot <git...@votca.org>
Date: 2024-08-27 (Tue, 27 Aug 2024)
Changed paths:
M CHANGELOG.rst
Log Message:
-----------
Update CHANGELOG.rst
Commit: 1d005b889c090121dfebfa9ea4c04b622a578a85
https://github.com/votca/votca/commit/1d005b889c090121dfebfa9ea4c04b622a578a85
Author: Christoph Junghans <jung...@votca.org>
Date: 2024-08-27 (Tue, 27 Aug 2024)
Changed paths:
M .github/workflows/freebsd.yml
M CHANGELOG.rst
Log Message:
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Merge pull request #1160 from votca/freebsd_ci
CI: use vmactions/FreeBSD@v1
Commit: eba25a49f4b161b44382d77d31d09b29167db6c7
https://github.com/votca/votca/commit/eba25a49f4b161b44382d77d31d09b29167db6c7
Author: Christoph Junghans <jung...@votca.org>
Date: 2024-08-27 (Tue, 27 Aug 2024)
Changed paths:
M .github/workflows/continuous-integration-workflow.yml
Log Message:
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CI: dump codecov to v4
Commit: 8d9997eacaba61914b7f2d0d63fa32ba74b20d64
https://github.com/votca/votca/commit/8d9997eacaba61914b7f2d0d63fa32ba74b20d64
Author: Christoph Junghans <jung...@votca.org>
Date: 2024-08-27 (Tue, 27 Aug 2024)
Changed paths:
M CHANGELOG.rst
Log Message:
-----------
Update CHANGELOG.rst
Commit: 8d8f4acb544fbff2b1850f621f241f0bbd5f6bf1
https://github.com/votca/votca/commit/8d8f4acb544fbff2b1850f621f241f0bbd5f6bf1
Author: Christoph Junghans <jung...@votca.org>
Date: 2024-08-27 (Tue, 27 Aug 2024)
Changed paths:
M .github/workflows/continuous-integration-workflow.yml
Log Message:
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CI: add codecov token
Commit: d7a25abfb67e40e05ff4f2cae3d92a023e395368
https://github.com/votca/votca/commit/d7a25abfb67e40e05ff4f2cae3d92a023e395368
Author: Christoph Junghans <jung...@votca.org>
Date: 2024-08-27 (Tue, 27 Aug 2024)
Changed paths:
M .github/workflows/docker-build.yml
Log Message:
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CI: bump docker actions
Commit: 7e1bcae2dccd47b03c32b2b07f31a99c7409a0fb
https://github.com/votca/votca/commit/7e1bcae2dccd47b03c32b2b07f31a99c7409a0fb
Author: Christoph Junghans <jung...@votca.org>
Date: 2024-08-28 (Wed, 28 Aug 2024)
Changed paths:
M .gitignore
Log Message:
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.gitignore: ignore gcov files
Commit: 91b1086741af19b905099ef0db966979a3fb67a0
https://github.com/votca/votca/commit/91b1086741af19b905099ef0db966979a3fb67a0
Author: Christoph Junghans <jung...@votca.org>
Date: 2024-08-28 (Wed, 28 Aug 2024)
Changed paths:
M .github/workflows/continuous-integration-workflow.yml
M .github/workflows/docker-build.yml
M .gitignore
M CHANGELOG.rst
Log Message:
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Merge pull request #1161 from votca/ci_codecov
CI: bump codecov to v4
Commit: ed209e8786d13f3f5f111e74c1e96c71ae3afeed
https://github.com/votca/votca/commit/ed209e8786d13f3f5f111e74c1e96c71ae3afeed
Author: Christoph Junghans <jung...@votca.org>
Date: 2024-08-28 (Wed, 28 Aug 2024)
Changed paths:
M .github/workflows/docker-build.yml
M CHANGELOG.rst
Log Message:
-----------
CI: update docker actions
Commit: 6c1ff36034a0bce39bec6256d1e118cf8caec3a1
https://github.com/votca/votca/commit/6c1ff36034a0bce39bec6256d1e118cf8caec3a1
Author: Christoph Junghans <jung...@votca.org>
Date: 2024-08-28 (Wed, 28 Aug 2024)
Changed paths:
M CHANGELOG.rst
Log Message:
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CHANGELOG.rst: fixed a typo
Commit: 334ac63c5bfebe1801a4b17c2357c17b539ae536
https://github.com/votca/votca/commit/334ac63c5bfebe1801a4b17c2357c17b539ae536
Author: Christoph Junghans <jung...@votca.org>
Date: 2024-08-28 (Wed, 28 Aug 2024)
Changed paths:
M .github/workflows/docker-build.yml
M CHANGELOG.rst
Log Message:
-----------
Merge pull request #1162 from votca/ci_update
CI: update docker actions
Commit: 56348bde56c5e81bdfe21b6e741e6b6f91e5e5e3
https://github.com/votca/votca/commit/56348bde56c5e81bdfe21b6e741e6b6f91e5e5e3
Author: Votca Bot <git...@votca.org>
Date: 2024-09-29 (Sun, 29 Sep 2024)
Changed paths:
M CHANGELOG.rst
M CMakeLists.txt
M README.rst
M share/sphinx/INSTALL.rst
Log Message:
-----------
Version bumped to 2024.2
Commit: e7b4d14bf98f623af77e02b707fbc8aae8e69397
https://github.com/votca/votca/commit/e7b4d14bf98f623af77e02b707fbc8aae8e69397
Author: Votca Bot <git...@votca.org>
Date: 2024-09-29 (Sun, 29 Sep 2024)
Changed paths:
M CMakeLists.txt
Log Message:
-----------
Version bumped to 2024.2-dev
Commit: 30631ad7cdf2c163126a1b35f13236ade22398d5
https://github.com/votca/votca/commit/30631ad7cdf2c163126a1b35f13236ade22398d5
Author: Votca Bot <git...@votca.org>
Date: 2024-09-29 (Sun, 29 Sep 2024)
Changed paths:
M CHANGELOG.rst
Log Message:
-----------
CHANGELOG: add 2024.2-dev section
Commit: bc6eae2ecb040b1a5d4a1a13eb965ceafd9d70dd
https://github.com/votca/votca/commit/bc6eae2ecb040b1a5d4a1a13eb965ceafd9d70dd
Author: Christoph Junghans <jung...@votca.org>
Date: 2024-10-16 (Wed, 16 Oct 2024)
Changed paths:
M .github/workflows/continuous-integration-workflow.yml
M .github/workflows/docker-build.yml
R .github/workflows/draft-pdf.yml
M .github/workflows/freebsd.yml
M .gitignore
M CHANGELOG.rst
M CITATION.cff
M CMakeLists.txt
M README.rst
M papers/v2024.1/README.md
M share/sphinx/INSTALL.rst
M xtp/src/libxtp/qmpackages/orca.cc
Log Message:
-----------
Merge remote-tracking branch 'origin/master' into libint2_warning
Compare: https://github.com/votca/votca/compare/eb1d968ee486...bc6eae2ecb04
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