From db9ea866a86f11027df0c084dfa8eff92307d065 Mon Sep 17 00:00:00 2001 From: SiebeLeDe Date: Mon, 2 Oct 2023 15:08:42 +0000 Subject: [PATCH 01/47] Documentation build --- docs/_build/doctrees/environment.pickle | Bin 269814 -> 269814 bytes 1 file changed, 0 insertions(+), 0 deletions(-) diff --git a/docs/_build/doctrees/environment.pickle b/docs/_build/doctrees/environment.pickle index 7f8207cac2e13b1012e40bbd4e16464838ec967f..8bd545a86314c113488ede4db60f8b0f6bc9d838 100644 GIT binary patch delta 877 zcmX|A?@JS59QV0z-gIG3-4AUxU0b%Zm{Xym5QRmS%OuO97dE$Zu3fqr+hVqL{PjyBmaUJ61^zM(-lOof*$YN0Zb9FOJHf@vx>o}G-PRnqxGur9fd z1>mYKR8%}S^{fTj-ixBL#hLx9!M<~L>h?MQZkw}P^9Cz%=J{Z-P0p4+Q-k@g%Q z{i(%2WAP)+;ukC*QAu;}3L|!;lUge@q z0+T@QM!`j1ZLkHI2oYl2!0 zB5((h;V^6CMD19QnnJ$evv+Rr{E21KQ|5TM|ID{iWzlSHMZnGL(fmI!DV^{LyR|le#db+STkQ|Q>$H%91tp6@q7Mw@xpgSw&<=ru# zJN@RxQ(4y51gq}Jv2TKHrap+fuY%ovonxzl6@ARHb-{)<7^Ab^^CU}ucx&mV_mC;= zQdK(lSD^`CF}3&tRPj66YsZ;wl23p6+_cvpFr}TlQ7gV8TJNuc!>WqUA4!gdd;Tdv z*N$YmrKr=2N(@DnidV?0;ogxh+VHIfYG_~N06w#U6 Date: Wed, 4 Oct 2023 23:42:09 +0200 Subject: [PATCH 02/47] Added the molecule.py module which is used to read our custom xyz files --- TCutility/molecule.py | 129 ++++++++++++++++++++++++++++++++++++++++++ 1 file changed, 129 insertions(+) create mode 100644 TCutility/molecule.py diff --git a/TCutility/molecule.py b/TCutility/molecule.py new file mode 100644 index 00000000..d3312cc5 --- /dev/null +++ b/TCutility/molecule.py @@ -0,0 +1,129 @@ +from scm import plams +from TCutility.results import result + + +def parse_str(s: str): + # checks if string should be an int, float, bool or string + + # sanitization first + # empty s returns None + # if s is not a str return it + if s == '': + return None + if not isinstance(s, str): + return s + + # to parse the string we use try/except method + try: + return int(s) + except ValueError: + pass + + try: + return float(s) + except ValueError: + pass + + # bool type casting always works, so we have to specifically check for correct strings + if s in ['True', 'False']: + return bool(s) + + return s + + +def save(mol: plams.Molecule, path: str, comment: str = None): + ''' Save a molecule in a custom xyz file format. + Molecule and atom flags can be provided as the "flags" parameter of the object (mol.flags and atom.flags). + ''' + comment = comment or mol.comment + with open(path, 'w+') as f: + f.write(f'{len(mol.atoms)}\n{comment}\n') + for atom in mol.atoms: + flags_str = '' + flags = atom.flags if hasattr(atom, 'flags') else {} + for key, value in flags.items(): + if key == 'tags': + if len(value) > 0: + flags_str += ' '.join([str(x) for x in value]) + ' ' + else: + continue + else: + flags_str += f'{key}={value} ' + + f.write(f'{atom.symbol}\t{atom.coords[0]: .10f}\t{atom.coords[1]: .10f}\t{atom.coords[2]: .10f}\t{flags_str}\n') + + f.write('\n') + + flags = mol.flags if hasattr(mol, 'flags') else {} + for key, value in flags.items(): + if key == 'tags': + f.write("\n".join([str(x) for x in value]) + '\n') + else: + f.write(f'{key} = {value}\n') + + +def load(path) -> plams.Molecule: + ''' + Load a molecule from a given xyz file path. + The xyz file is structured as follows: + + ``` + [int] number of atoms + Comment line + Xx X1 Y1 Z1 atom_tag1 atom_tag2 atom_key1=... + Xx X2 Y2 Z2 atom_tag1 atom_tag2 atom_key1=... + Xx X3 Y3 Z3 + + mol_tag1 + mol_tag2 + mol_key1=... + mol_key2 = ... + ``` + + The xyz file is parsed and returned as a plams.Molecule object. + Flags and tags are given as mol.flags and mol.flags.tags respectively + Similarly for the atoms, the flags and tags are given as mol.atoms[i].flags and mol.atoms[i].flags.tags + ''' + def parse_flags(args): + ret = result.Result() + ret.tags = [] + for arg in args: + # flags are given as key=value pairs + # tags are given as loose keys + if '=' in arg: + key, value = arg.split('=') + ret[key.strip()] = parse_str(value.strip()) + else: + ret.tags.append(parse_str(arg.strip())) + return ret + + with open(path) as f: + lines = [line.strip() for line in f.readlines()] + + mol = plams.Molecule() + + natoms = int(lines[0]) + mol.comment = lines[1] + # not all lines in the file will define atoms. Lines after line natoms+2 will be used for flags + atom_lines = lines[2:natoms+2] + for line in atom_lines: + # parse every atom first + symbol, x, y, z, *args = line.split() + atom = plams.Atom(symbol=symbol, coords=(float(x), float(y), float(z))) + atom.flags = parse_flags(args) + mol.add_atom(atom) + + # after the atoms we parse the flags for the molecule + flag_lines = lines[natoms+2:] + flag_lines = [line.strip() for line in flag_lines if line.strip()] + mol.flags = parse_flags(flag_lines) + + return mol + + +if __name__ == '__main__': + mol = load(r"D:\Users\Yuman\Desktop\PhD\ychem\calculations2\5ef3a511141a993d83552515df6bf882a7560dd806f88df4e2c2887b4d2a9595\transitionstate\input_mol.xyz") + print(mol) + print(mol.flags) + print(mol[1].flags) + From 96b2ef963d10abc6b526e75b19a1414c86720e97 Mon Sep 17 00:00:00 2001 From: YHordijk <42876712+YHordijk@users.noreply.github.com> Date: Wed, 4 Oct 2023 23:42:42 +0200 Subject: [PATCH 03/47] Added tests for the molecule.py module --- .../xyz/transitionstate_radical_addition.xyz | 23 +++++++++++ test/test_molecules.py | 38 +++++++++++++++++++ 2 files changed, 61 insertions(+) create mode 100644 test/fixtures/xyz/transitionstate_radical_addition.xyz create mode 100644 test/test_molecules.py diff --git a/test/fixtures/xyz/transitionstate_radical_addition.xyz b/test/fixtures/xyz/transitionstate_radical_addition.xyz new file mode 100644 index 00000000..ebcde373 --- /dev/null +++ b/test/fixtures/xyz/transitionstate_radical_addition.xyz @@ -0,0 +1,23 @@ +14 + +C -1.6413000321 -0.3708368770 1.0324112968 R2 R3 active_atoms_0 origin=substrate origin_name=acrolein_E +C -0.8585521390 0.7332896191 0.9877728743 R4 active_atoms_1 origin=substrate origin_name=acrolein_E +C 0.3909978760 0.8145002892 0.2726796717 R1 Rch origin=substrate origin_name=acrolein_E +N 0.7070362281 -0.4817887557 -0.5008288618 conn origin=substrate origin_name=acrolein_E origin_R=R1 +O 1.3504708408 -1.3168488100 0.0663579226 origin=substrate origin_name=acrolein_E origin_R=R1 +O 0.2153442039 -0.5795356359 -1.5931559730 origin=substrate origin_name=acrolein_E origin_R=R1 +H -2.5432890984 -0.3804728179 1.6265510440 conn origin=substrate origin_name=acrolein_E origin_R=R2 +H -1.3098869429 -1.3247034572 0.6477266284 conn origin=substrate origin_name=acrolein_E origin_R=R3 +H -1.1671405021 1.6571885774 1.4654915142 conn origin=substrate origin_name=acrolein_E origin_R=R4 +O 1.1532286421 1.7315390695 0.1975145863 conn origin=substrate origin_name=acrolein_E origin_R=Rch +H -3.4375244802 0.7865099832 -0.8393838940 plane_0 align_1 origin=radical origin_name=methyl +C -2.9973980128 -0.1689432793 -1.0580999426 center align_0 active_atoms_0 origin=radical origin_name=methyl +H -2.1538135747 -0.2091476435 -1.7229815955 plane_1 origin=radical origin_name=methyl +H -3.5925374734 -1.0533538506 -0.9230930650 plane_2 origin=radical origin_name=methyl + +spinpol = 1.0 +charge = 0.0 +task = TransitionStateSearch +isomer = R +vibrations +testtag diff --git a/test/test_molecules.py b/test/test_molecules.py new file mode 100644 index 00000000..4ccb68bb --- /dev/null +++ b/test/test_molecules.py @@ -0,0 +1,38 @@ +import os +from TCutility import molecule +from scm import plams + +j = os.path.join + + +def test_atom_flags() -> None: + xyzfile = j('test', 'fixtures', 'xyz', 'transitionstate_radical_addition.xyz') + mol = molecule.load(xyzfile) + atom = mol[2] + assert atom.flags.origin == 'substrate' + + +def test_atom_tags() -> None: + xyzfile = j('test', 'fixtures', 'xyz', 'transitionstate_radical_addition.xyz') + mol = molecule.load(xyzfile) + atom = mol[3] + assert 'R1' in atom.flags.tags + + +def test_mol_reading() -> None: + xyzfile = j('test', 'fixtures', 'xyz', 'transitionstate_radical_addition.xyz') + tcmol = molecule.load(xyzfile) + plamsmol = plams.Molecule(xyzfile) + assert all(tcatom.symbol == plamsatom.symbol and tcatom.coords == plamsatom.coords for tcatom, plamsatom in zip(tcmol.atoms, plamsmol.atoms)) + + +def test_mol_flags() -> None: + xyzfile = j('test', 'fixtures', 'xyz', 'transitionstate_radical_addition.xyz') + mol = molecule.load(xyzfile) + assert mol.flags.task == 'TransitionStateSearch' + + +def test_mol_tags() -> None: + xyzfile = j('test', 'fixtures', 'xyz', 'transitionstate_radical_addition.xyz') + mol = molecule.load(xyzfile) + assert 'vibrations' in mol.flags.tags From f499232215001b33022ac30c1d97ea812590f1b1 Mon Sep 17 00:00:00 2001 From: YHordijk <42876712+YHordijk@users.noreply.github.com> Date: Wed, 4 Oct 2023 23:43:48 +0200 Subject: [PATCH 04/47] Added a test for reading comments --- test/fixtures/xyz/transitionstate_radical_addition.xyz | 2 +- test/test_molecules.py | 6 ++++++ 2 files changed, 7 insertions(+), 1 deletion(-) diff --git a/test/fixtures/xyz/transitionstate_radical_addition.xyz b/test/fixtures/xyz/transitionstate_radical_addition.xyz index ebcde373..cd8d09b0 100644 --- a/test/fixtures/xyz/transitionstate_radical_addition.xyz +++ b/test/fixtures/xyz/transitionstate_radical_addition.xyz @@ -1,5 +1,5 @@ 14 - +molecule used for testing the molecule module C -1.6413000321 -0.3708368770 1.0324112968 R2 R3 active_atoms_0 origin=substrate origin_name=acrolein_E C -0.8585521390 0.7332896191 0.9877728743 R4 active_atoms_1 origin=substrate origin_name=acrolein_E C 0.3909978760 0.8145002892 0.2726796717 R1 Rch origin=substrate origin_name=acrolein_E diff --git a/test/test_molecules.py b/test/test_molecules.py index 4ccb68bb..98d7c9f8 100644 --- a/test/test_molecules.py +++ b/test/test_molecules.py @@ -36,3 +36,9 @@ def test_mol_tags() -> None: xyzfile = j('test', 'fixtures', 'xyz', 'transitionstate_radical_addition.xyz') mol = molecule.load(xyzfile) assert 'vibrations' in mol.flags.tags + + +def test_comment() -> None: + xyzfile = j('test', 'fixtures', 'xyz', 'transitionstate_radical_addition.xyz') + mol = molecule.load(xyzfile) + assert mol.comment == 'molecule used for testing the molecule module' From 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"setuptools.build_meta" [project] name = "TCutility" -authors = [ - { name="SiebeLeDe", email="s.j.lekanne.deprez@vu.nl" }, - { name="Yuman Hordijk", email="y.hordijk@vu.nl"}, -] +authors = [{ name="SiebeLeDe", email="s.j.lekanne.deprez@vu.nl" }, { name="Yuman Hordijk", email="y.hordijk@vu.nl"}] description = "Utility package for working with AMS/ADF within the Theoretical Chemistry group at the Vrije Universiteit Amsterdam (TheoCheM). Makes use of plams - a package developed by SCM" readme = "README.md" requires-python = ">=3.7" -classifiers = [ - "Programming Language :: Python :: 3", - "License :: OSI Approved :: MIT License", - "Operating System :: OS Independent", -] -dynamic = ["version"] \ No newline at end of file +classifiers = ["Programming Language :: Python :: 3", "License :: OSI Approved :: MIT License", "Operating System :: OS Independent"] +dynamic = ["version"] + +[tool.setuptools-git-versioning] +enabled = true +dirty_template = "{tag}" From 0c7d7bce51984597da7260fa54d3025ec4343968 Mon Sep 17 00:00:00 2001 From: YHordijk Date: Tue, 10 Oct 2023 23:07:48 +0000 Subject: [PATCH 07/47] Documentation build --- docs/_build/doctrees/environment.pickle | Bin 269814 -> 269814 bytes 1 file changed, 0 insertions(+), 0 deletions(-) diff --git a/docs/_build/doctrees/environment.pickle b/docs/_build/doctrees/environment.pickle index 07b629cb77881a858ea8388d1f442765585b247b..4d6f5f57f9b7de9164b240f0e696f0f2d7a2aacf 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.github/workflows/pypi_publish.yml diff --git a/.github/workflows/pypi_publish.yml b/.github/workflows/pypi_publish.yml new file mode 100644 index 00000000..a4fcbe38 --- /dev/null +++ b/.github/workflows/pypi_publish.yml @@ -0,0 +1,37 @@ +name: Publishing to PyPI + +on: + release: + types: [published] + +concurrency: + group: "publishing" + cancel-in-progress: true + +jobs: + pypi-publish: + name: Upload release to PyPI + runs-on: ubuntu-latest + environment: + name: pypi-publish + url: https://pypi.org/project/TCutility/ + permissions: + id-token: write # IMPORTANT: this permission is mandatory for trusted publishing + steps: + - name: Checkout + uses: actions/checkout@v3 + + - name: Set up Python + uses: actions/setup-python@v4 + with: + python-version: '3.11' + + - name: Build package + run: | + python -m pip install --upgrade pip + if [ -f requirements.txt ]; then pip install -r requirements.txt; fi + pip install -e . + + - name: Publish package distributions to PyPI + uses: 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When it is not found, a full rebuild will be done. -config: 5f993dbd9f9925ccd9eda29ef8d681f1 +config: a98e5b9332d37bcebe9929a16b12531d tags: 645f666f9bcd5a90fca523b33c5a78b7 diff --git a/docs/_build/html/TCutility.constants.html b/docs/_build/html/TCutility.constants.html index 7d63bc30..274f98ec 100644 --- a/docs/_build/html/TCutility.constants.html +++ b/docs/_build/html/TCutility.constants.html @@ -8,7 +8,7 @@ - TCutility.constants package — TCutility v0.1.0 documentation + TCutility.constants package — TCutility v0.2.0 documentation @@ -35,7 +35,7 @@ - + diff --git a/docs/_build/html/TCutility.html b/docs/_build/html/TCutility.html index e27fcd52..830285c3 100644 --- a/docs/_build/html/TCutility.html +++ b/docs/_build/html/TCutility.html @@ -8,7 +8,7 @@ - TCutility package — TCutility v0.1.0 documentation + TCutility package — TCutility v0.2.0 documentation @@ -35,7 +35,7 @@ - + diff --git a/docs/_build/html/TCutility.results.html b/docs/_build/html/TCutility.results.html index 2af1e910..7b8bd866 100644 --- a/docs/_build/html/TCutility.results.html +++ b/docs/_build/html/TCutility.results.html @@ -8,7 +8,7 @@ - TCutility.results package — TCutility v0.1.0 documentation + TCutility.results package — TCutility v0.2.0 documentation @@ -35,7 +35,7 @@ - + @@ -44,7 +44,7 @@ - + @@ -691,7 +691,7 @@

TCutility.results package

previous

-

TCutility v0.1.0 documentation

+

TCutility v0.2.0 documentation

- Overview: module code — TCutility v0.1.0 documentation + Overview: module code — TCutility v0.2.0 documentation @@ -34,7 +34,7 @@ - + diff --git a/docs/_build/html/_static/documentation_options.js b/docs/_build/html/_static/documentation_options.js index 7549efbe..54cebbb4 100644 --- a/docs/_build/html/_static/documentation_options.js +++ b/docs/_build/html/_static/documentation_options.js @@ -1,6 +1,6 @@ var DOCUMENTATION_OPTIONS = { URL_ROOT: document.getElementById("documentation_options").getAttribute('data-url_root'), - VERSION: 'v0.1.0', + VERSION: 'v0.2.0', LANGUAGE: 'en', COLLAPSE_INDEX: false, BUILDER: 'html', diff --git a/docs/_build/html/genindex.html b/docs/_build/html/genindex.html index 1959795f..503b94e6 100644 --- a/docs/_build/html/genindex.html +++ b/docs/_build/html/genindex.html @@ -7,7 +7,7 @@ - Index — TCutility v0.1.0 documentation + Index — TCutility v0.2.0 documentation @@ -34,7 +34,7 @@ - + diff --git a/docs/_build/html/index.html b/docs/_build/html/index.html index 456f93bf..872b519a 100644 --- a/docs/_build/html/index.html +++ b/docs/_build/html/index.html @@ -8,7 +8,7 @@ - TCutility v0.1.0 documentation — TCutility v0.1.0 documentation + TCutility v0.2.0 documentation — TCutility v0.2.0 documentation @@ -35,7 +35,7 @@ - + @@ -219,7 +219,7 @@
-

TCutility v0.1.0 documentation#

+

TCutility v0.2.0 documentation#

TCutility is a Python library containing many helper functions and classes for use in programs written in the TheoCheM group.

Contents:

@@ -284,7 +284,7 @@

Indices and tables diff --git a/docs/_build/html/modules.html b/docs/_build/html/modules.html index a499f805..1c9208c5 100644 --- a/docs/_build/html/modules.html +++ b/docs/_build/html/modules.html @@ -8,7 +8,7 @@ - TCutility — TCutility v0.1.0 documentation + TCutility — TCutility v0.2.0 documentation @@ -35,7 +35,7 @@ - + diff --git a/docs/_build/html/objects.inv b/docs/_build/html/objects.inv index f46196e4593d78b440a34b485cb7ebf4588e594a..1448b78bc3c4b7fd62274575284595d94e3eb93a 100644 GIT binary patch delta 490 zcmV>os1wV^!@kX;M{9s=C}Q0?#oj1`i(5yiZ>+ zc4B94s|HTQy!U?ZFNEC>he8VMN!Q=CnmY+(OLo(4*(0IV35tg?V8)PKRgnaqOwK2X9DWTop0 z8_=fDf$WU#z@UJ%0NV_eZ|x9~Un`+%ofyxI)j7-sJA$zRkpVYMM=fM>+q3>?KQRt(M?3&Qm=Utv{nFBt}^S$!B1olsiM&%j3^ypd3tK zGD)qyDxxLJ%YP^zf&^?dzmDkZm0YMYj1{C~oRT_bbS;P1xKD0dfaJaLPsBX;^VIk2 z?ZcW}r?{5SC)%e5+x~F?|33XRAQt%@*Nki~_0FH9^QVL!VCIc!;Jl3g5*QCtbgp1d;M94nuSoJHJS7+`4dC%s3x7cWH1%_<$krzet-v9sr delta 489 zcmVvfhvd%yyg~ec7 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a/docs/_build/html/shared/usage_results.html b/docs/_build/html/shared/usage_results.html index af3b8a5e..accb47ed 100644 --- a/docs/_build/html/shared/usage_results.html +++ b/docs/_build/html/shared/usage_results.html @@ -8,7 +8,7 @@ - <no title> — TCutility v0.1.0 documentation + <no title> — TCutility v0.2.0 documentation @@ -35,7 +35,7 @@ - + From 0f5194602c014ed71f1e686e42ed372863e4b5f8 Mon Sep 17 00:00:00 2001 From: Yuman Hordijk <42876712+YHordijk@users.noreply.github.com> Date: Wed, 11 Oct 2023 01:30:41 +0200 Subject: [PATCH 12/47] Update pypi_publish.yml --- .github/workflows/pypi_publish.yml | 2 ++ 1 file changed, 2 insertions(+) diff --git a/.github/workflows/pypi_publish.yml b/.github/workflows/pypi_publish.yml index afc74205..e32d8c0a 100644 --- a/.github/workflows/pypi_publish.yml +++ b/.github/workflows/pypi_publish.yml @@ -3,6 +3,8 @@ name: Publishing to PyPI on: release: types: [published] +on: workflow_dispatch + concurrency: group: "publishing" From 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b/.github/workflows/pypi_publish.yml @@ -3,7 +3,7 @@ name: Publishing to PyPI on: release: types: [published] -on: workflow_dispatch + workflow_dispatch: concurrency: From c98630db45af192a5dcabc3aa1d4a41446713d10 Mon Sep 17 00:00:00 2001 From: YHordijk Date: Tue, 10 Oct 2023 23:32:55 +0000 Subject: [PATCH 15/47] Documentation build --- docs/_build/doctrees/environment.pickle | Bin 269814 -> 269814 bytes 1 file changed, 0 insertions(+), 0 deletions(-) diff --git a/docs/_build/doctrees/environment.pickle b/docs/_build/doctrees/environment.pickle index 1a889f55d3c30dffc641ee878e145b2dbf56a6b4..e3f5f2d34811f5bfcf7f9df4473ae1b05c1e56e4 100644 GIT binary patch delta 2016 zcmYjSdrVVT81K1XX?chOrLEWkEiF>&Rso&h1HlLAKoqCLcc?ssUMR3hk;NEeHZxd? zZn=#|T_U=dGj8JS+|}u#e@wS!$z-BgX5xw!muQ^Mxw#iJ`_Abt8j}8gzwi6b_dDm_ z?;akVNqTf9>G*j&9f$!#sy}Y!0$-=6)zkS(z#rpjYiR5a(EM9Ms&w6M)M~x$4ZhaK zpgFq$s)q%Y>J9BhpUcvy)rdE_+TRyZVXmG#I*aFSaP`*Bh#KMQA2OTgLR@Xp&$dVh 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changed, 3 insertions(+), 1 deletion(-) diff --git a/.github/workflows/pypi_publish.yml b/.github/workflows/pypi_publish.yml index a3fd85d2..cb3c54ac 100644 --- a/.github/workflows/pypi_publish.yml +++ b/.github/workflows/pypi_publish.yml @@ -29,7 +29,9 @@ jobs: python-version: '3.11' - name: Build package - run: python -m build + run: | + python -m pip install --upgrade build + python -m build - name: Publish package distributions to PyPI uses: pypa/gh-action-pypi-publish@release/v1 From d7f4c65d8a692d0de8534a730f45fa39f93b50ab Mon Sep 17 00:00:00 2001 From: YHordijk Date: Tue, 10 Oct 2023 23:34:56 +0000 Subject: [PATCH 17/47] Documentation build --- docs/_build/doctrees/environment.pickle | Bin 269814 -> 269814 bytes 1 file changed, 0 insertions(+), 0 deletions(-) diff --git a/docs/_build/doctrees/environment.pickle b/docs/_build/doctrees/environment.pickle index e3f5f2d34811f5bfcf7f9df4473ae1b05c1e56e4..0b65501df42fa4b1395c0704c8ee163458f7b0cf 100644 GIT binary patch delta 2156 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zI3W|^h!b)U9yz%(RfPFyHH$n;w+OjtT^1n^A*z8dU*EuETN+>yI?pul)c-ZWY_w)I z!aM|5BbV%Ioh-G_Qz_LB{5UAetyx{S@ zUXFAeAN&=bir`M(hToZgZA|Oa@>k98E)1H=wfun_cYYGho&2pEcdia)PPg0L72s^z zR9CavBWJw?8#MT)?`?+@8&>gp!&+>Xv%X1w_HBrtC4~9e!U#WmS?_0$##vev^U1we zVEQxz&vwx0R~5(d*zJGeu~y4tf|Yv)1J!vGv73Yl^ Date: Wed, 11 Oct 2023 01:36:41 +0200 Subject: [PATCH 18/47] Update pypi_publish.yml --- .github/workflows/pypi_publish.yml | 3 +++ 1 file changed, 3 insertions(+) diff --git a/.github/workflows/pypi_publish.yml b/.github/workflows/pypi_publish.yml index cb3c54ac..3bb5fed3 100644 --- a/.github/workflows/pypi_publish.yml +++ b/.github/workflows/pypi_publish.yml @@ -23,6 +23,9 @@ jobs: - name: Checkout uses: actions/checkout@v3 + - name: Fetch tags + run: git fetch --prune --unshallow + - name: Set up Python uses: actions/setup-python@v4 with: From c99a1cad970c58a8ba8fed3d856b067e161bac46 Mon Sep 17 00:00:00 2001 From: YHordijk Date: Tue, 10 Oct 2023 23:37:44 +0000 Subject: [PATCH 19/47] Documentation build --- 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znUB|vzlvxhH}Yku# Date: Wed, 11 Oct 2023 01:39:47 +0200 Subject: [PATCH 20/47] Update pypi_publish.yml --- .github/workflows/pypi_publish.yml | 5 ++--- 1 file changed, 2 insertions(+), 3 deletions(-) diff --git a/.github/workflows/pypi_publish.yml b/.github/workflows/pypi_publish.yml index 3bb5fed3..231b0c84 100644 --- a/.github/workflows/pypi_publish.yml +++ b/.github/workflows/pypi_publish.yml @@ -22,9 +22,8 @@ jobs: steps: - name: Checkout uses: actions/checkout@v3 - - - name: Fetch tags - run: git fetch --prune --unshallow + with: + fetch-depth: 0 - name: Set up Python uses: actions/setup-python@v4 From b8baa739a24fb22e6c7a4dea07ca9cf3b1ec2bef Mon Sep 17 00:00:00 2001 From: YHordijk Date: Tue, 10 Oct 2023 23:41:02 +0000 Subject: [PATCH 21/47] Documentation build --- docs/_build/doctrees/environment.pickle | Bin 269814 -> 269814 bytes 1 file changed, 0 insertions(+), 0 deletions(-) diff --git a/docs/_build/doctrees/environment.pickle b/docs/_build/doctrees/environment.pickle index 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--- pyproject.toml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/pyproject.toml b/pyproject.toml index e449064a..fb76ccf5 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -13,4 +13,4 @@ dynamic = ["version"] [tool.setuptools-git-versioning] enabled = true -dirty_template = "{tag}" +version_format="{tag}" From 796b0529b4f9799b1c75ce62a2c8b49b9eb033d7 Mon Sep 17 00:00:00 2001 From: Yuman Hordijk <42876712+YHordijk@users.noreply.github.com> Date: Wed, 11 Oct 2023 01:45:45 +0200 Subject: [PATCH 23/47] Update pyproject.toml --- pyproject.toml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/pyproject.toml b/pyproject.toml index fb76ccf5..b03be449 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -13,4 +13,4 @@ dynamic = ["version"] [tool.setuptools-git-versioning] enabled = true -version_format="{tag}" +template = "{tag}" From 9a258acf6ac0b64df72a10ee5aff059e82252f4e Mon Sep 17 00:00:00 2001 From: YHordijk Date: Tue, 10 Oct 2023 23:46:51 +0000 Subject: [PATCH 24/47] Documentation build --- docs/_build/doctrees/environment.pickle | Bin 269814 -> 269814 bytes 1 file changed, 0 insertions(+), 0 deletions(-) diff --git a/docs/_build/doctrees/environment.pickle b/docs/_build/doctrees/environment.pickle index 8a75160dc172e330b57e820edde8d8c4c65a92ad..d4228908559069c78c1c8dcc062be2a33bdef076 100644 GIT binary patch delta 1003 zcmX|AZAep57~Z+BZkpz%?jxDbt>(wHZhlbtClag_*HX+7@?+|pvYXosH&G%=`r(L0 z!X3W->g#uipm2lrW6-Z4$cl`j*zyCCP>4u^3_9m5<-&R2=XoFA_nhaPyA#*##B~b^ zyCJ)?DID^R`a)B&sKy^03XginV_3T(=#A0B{hH_r2F61Jfe@|DXM#x+&GZF^ypxM1 zWwp?r6jZ7^nu;QIhgYMPRyn#}lSW@T`e@Sf+B!#XTxpczXv&*LYaEqMYCGfym8~Qx zZ&p^z`Bi6$MQ(E#_)6oO5)?g za02|; zojK&p;)59#cy7i;~LtExlY3x-W`UvQr17hHxl9di0~m1u8Oct z48tYbr)>mkX_y{?I+9eDMxa?u+JG3?Q<2|L&Fcd<`~3pvT3$Ud2?Wn?%Uj;ekBff4!_D`&2O^7J2nV>|2s delta 1027 zcmX|AZAep57~Z|_+)_)Y?n9YQm(w=2n;Mq=7}=+?wJbA){B};+O`YK;`Xfq&9I{Bb zm)`#LVL$p6VJO|eehB@pM93frZB9rc`w@zfMdzHUT<&?_=Q+WzX@8+y-b5=Js 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Date: Wed, 11 Oct 2023 01:49:29 +0200 Subject: [PATCH 25/47] Update pyproject.toml --- pyproject.toml | 2 ++ 1 file changed, 2 insertions(+) diff --git a/pyproject.toml b/pyproject.toml index b03be449..939e741f 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -14,3 +14,5 @@ dynamic = ["version"] [tool.setuptools-git-versioning] enabled = true template = "{tag}" +dev_template = "{tag}" +dirty_template = "{tag}" From e24ffd7779c31975e3a39921d26c38e20a833932 Mon Sep 17 00:00:00 2001 From: YHordijk Date: Tue, 10 Oct 2023 23:50:33 +0000 Subject: [PATCH 26/47] Documentation build --- docs/_build/doctrees/environment.pickle | Bin 269814 -> 269814 bytes 1 file changed, 0 insertions(+), 0 deletions(-) diff --git a/docs/_build/doctrees/environment.pickle b/docs/_build/doctrees/environment.pickle index d4228908559069c78c1c8dcc062be2a33bdef076..e4e743cc32e26347928e784302322b6637a67aa4 100644 GIT binary patch delta 2048 zcmYjSe@s(X6z+YefKY^%LQyGDXweq6AnIUF1rZd%B07gZ0I5oaJ}9t_BE~GvY;3Tg 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b/.github/workflows/pypi_publish.yml @@ -16,7 +16,7 @@ jobs: runs-on: ubuntu-latest environment: name: pypi-publish - url: https://pypi.org/project/TCutility/ + url: https://pypi.org/project/${{ github.event.repository.name }}/ permissions: id-token: write # IMPORTANT: this permission is mandatory for trusted publishing steps: From 30822f1d47cd249cc439e4ce7d0e86fd4feb8740 Mon Sep 17 00:00:00 2001 From: YHordijk Date: Wed, 11 Oct 2023 00:07:22 +0000 Subject: [PATCH 28/47] Documentation build --- docs/_build/doctrees/environment.pickle | Bin 269814 -> 269814 bytes 1 file changed, 0 insertions(+), 0 deletions(-) diff --git a/docs/_build/doctrees/environment.pickle b/docs/_build/doctrees/environment.pickle index e4e743cc32e26347928e784302322b6637a67aa4..8a0281f6f8419fc1895aa07679619b52b5b26fa9 100644 GIT binary patch delta 2115 zcmYk6drVVz6vun-DJ@WWwotJ=TG~PZso)EAqWA!{h`=7GJXT(n_CkRvFXN0en;94o zlH2U3F%jLC;r^I1J9gc0(?8}OSuz3qM)h@p`!#wT!E~ZU0&+@w8^D*zS$L~!t@6mAAG4Z&?rlds&JQi^>O&2mK 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zQXQ}kq0Ip+5KcNE7va8xXD$?BIa;kEuhJ*N8nk{CAs->8nJ?ek%wxNnArGDBn|bN~ znqe_oi(2401Xl}BIncsmBP~$CmOCK}q0|XW5qg}k4B;#0oT87MkbqWPD~D`^N`8$P zVpS^pcKdeUeqT$*{Z9M#%Z@{j_LJxp3_KnE#PW31Ykd-x2V3!N#I^%%VA`8|8dPt% zpLhGNFk3dt2S3HP_1wwF@H-1P9SZX0a#8r*#ithVTz<>VI8V>vPJZFdIEO=-v!kP< zSL1NjHsOD+yy_*`ro}7$NEe*lwvqR{p~GQ0I}z+>--h^EN|>Lmj_|XWBmM0D49kjP zK6zji=Ff}b)sDyev&s{BY~nFI(CK)Ln7PLrsLr2-)1*YGkLa>_WPhrERS!Ev?z@ua UXMdzCtV7J7t5UV&=IU(!13(hJzyJUM From 061518872182b3079bcf840f0fb668d2c9b849c1 Mon Sep 17 00:00:00 2001 From: Yuman Hordijk <42876712+YHordijk@users.noreply.github.com> Date: Wed, 11 Oct 2023 02:23:49 +0200 Subject: [PATCH 29/47] Update README.md --- README.md | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/README.md b/README.md index 19402359..a0b2139e 100644 --- a/README.md +++ b/README.md @@ -1,4 +1,4 @@ -[![Documentation](https://github.com/TheoChem-VU/TCutility/actions/workflows/build_docs.yml/badge.svg)](https://github.com/TheoChem-VU/TCutility/actions/workflows/build_docs.yml) [![Testing](https://github.com/TheoChem-VU/TCutility/actions/workflows/build_python_versions.yml/badge.svg)](https://github.com/TheoChem-VU/TCutility/actions/workflows/build_python_versions.yml) +[![Documentation](https://github.com/TheoChem-VU/TCutility/actions/workflows/build_docs.yml/badge.svg)](https://github.com/TheoChem-VU/TCutility/actions/workflows/build_docs.yml) [![Testing](https://github.com/TheoChem-VU/TCutility/actions/workflows/build_python_versions.yml/badge.svg)](https://github.com/TheoChem-VU/TCutility/actions/workflows/build_python_versions.yml) [![TCutility version](https://badge.fury.io/py/TCutility.svg)](https://pypi.org/project/TCutility/) # TCutility Utility functions/classes for the TheoCheM programs From cd9e4f1f7dbb3e95ae80c7e3e6ac9c51965d4e3f Mon Sep 17 00:00:00 2001 From: YHordijk Date: Wed, 11 Oct 2023 00:25:07 +0000 Subject: [PATCH 30/47] Documentation build --- docs/_build/doctrees/environment.pickle | Bin 269814 -> 269814 bytes 1 file changed, 0 insertions(+), 0 deletions(-) diff --git a/docs/_build/doctrees/environment.pickle b/docs/_build/doctrees/environment.pickle index 8a0281f6f8419fc1895aa07679619b52b5b26fa9..c91a5c838b4268e2b2f638503008bbc7f779590f 100644 GIT binary patch delta 944 zcmYLIZAep57~Z|F+tQV8Iycv*ZMtHcdi{u{^(Xtn+FFHJQhuj%Y`8LXlD|rd93d#& z;oGmu{s<8wXx(5z{SAUl)If~ooRCCflvd!6&Ni7r6RDz(9qo^T4ty?w8(l1h7wW|#TY7_O`^{X&8{vkh!1TpE-tRx3c)A{`28(s zkVghhf*_9m$-+_>pCV4!<)Y4E5xeaL+%d7z;S^o=bn&^}ELJ#9h;#M=aox68{AJI< z_2Zm;a>UUGT>Oq&7*GqGq!xIsgytMK8vOq7Y^knRU1^O$o zrkR*~Jg-6XDM-aUE0GWn`!I0@hSA&tR(wzo6C{%}4WQyFqd{*Ie8Z1sI7Ib_lTK%v z;T*oO5dFy(qK`=%EfD8&sdu-W8FzEcwcErjyLsaG=T&f7sH8CxxD7H{D{D1IYyo#M z3B*GdFOfC3!I6BHA`NSp@k2zEMDv17Mo~`AvI4PfUOD!pJVFA=6`cuLCX_ z=#VfwO_&`f%w~j1d!qv`lV8vKpp0z&J}Bqn(v%OX6=dHE!V^09Q5RTl8J?!d1|l_) 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a/README.md b/README.md index a0b2139e..48b1154b 100644 --- a/README.md +++ b/README.md @@ -5,8 +5,8 @@ Utility functions/classes for the TheoCheM programs # Installation -The easiest way is installing this python package via pip (not yet working since it is not published on PyPI): -``` python -m pip install TCutility ``` +The easiest way is installing this python package via pip: +``` python -m pip install TCutility``` It is also possible to install in locally by first cloning this repository in your terminal: From 90d0dd2f74e74f7fbd7982f43adf1568cbaf9201 Mon Sep 17 00:00:00 2001 From: YHordijk Date: Wed, 11 Oct 2023 00:26:26 +0000 Subject: [PATCH 32/47] Documentation build --- docs/_build/doctrees/environment.pickle | Bin 269814 -> 269814 bytes 1 file changed, 0 insertions(+), 0 deletions(-) diff --git a/docs/_build/doctrees/environment.pickle b/docs/_build/doctrees/environment.pickle index c91a5c838b4268e2b2f638503008bbc7f779590f..b2dbe92682d429466c437d447938bbb8f3ae4b0e 100644 GIT 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kcmX@8a8O}`KC6JilnnORDH(!2Y-I*|MtTOD?OB<)0gosMP5=M^ diff --git a/docs/_build/html/.buildinfo b/docs/_build/html/.buildinfo index 07ef236b..fc69a30d 100644 --- a/docs/_build/html/.buildinfo +++ b/docs/_build/html/.buildinfo @@ -1,4 +1,4 @@ # Sphinx build info version 1 # This file hashes the configuration used when building these files. When it is not found, a full rebuild will be done. -config: a98e5b9332d37bcebe9929a16b12531d +config: 9511e45ca111478053fe65e1fb308881 tags: 645f666f9bcd5a90fca523b33c5a78b7 diff --git a/docs/_build/html/TCutility.constants.html b/docs/_build/html/TCutility.constants.html index 274f98ec..585bfa76 100644 --- a/docs/_build/html/TCutility.constants.html +++ b/docs/_build/html/TCutility.constants.html @@ -8,7 +8,7 @@ - TCutility.constants package — TCutility v0.2.0 documentation + TCutility.constants package — TCutility v0.2.1 documentation @@ -35,7 +35,7 @@ - + diff --git a/docs/_build/html/TCutility.html b/docs/_build/html/TCutility.html index 830285c3..9ce03198 100644 --- a/docs/_build/html/TCutility.html +++ b/docs/_build/html/TCutility.html @@ -8,7 +8,7 @@ - TCutility package — TCutility v0.2.0 documentation + TCutility package — TCutility v0.2.1 documentation @@ -35,7 +35,7 @@ - + diff --git a/docs/_build/html/TCutility.results.html b/docs/_build/html/TCutility.results.html index 7b8bd866..4e760786 100644 --- a/docs/_build/html/TCutility.results.html +++ b/docs/_build/html/TCutility.results.html @@ -8,7 +8,7 @@ - TCutility.results package — TCutility v0.2.0 documentation + TCutility.results package — TCutility v0.2.1 documentation @@ -35,7 +35,7 @@ - + @@ -44,7 +44,7 @@ - + @@ -691,7 +691,7 @@

TCutility.results package

previous

-

TCutility v0.2.0 documentation

+

TCutility v0.2.1 documentation

- Overview: module code — TCutility v0.2.0 documentation + Overview: module code — TCutility v0.2.1 documentation @@ -34,7 +34,7 @@ - + diff --git a/docs/_build/html/_static/documentation_options.js b/docs/_build/html/_static/documentation_options.js index 54cebbb4..aa0e2fc1 100644 --- a/docs/_build/html/_static/documentation_options.js +++ b/docs/_build/html/_static/documentation_options.js @@ -1,6 +1,6 @@ var DOCUMENTATION_OPTIONS = { URL_ROOT: document.getElementById("documentation_options").getAttribute('data-url_root'), - VERSION: 'v0.2.0', + VERSION: 'v0.2.1', LANGUAGE: 'en', COLLAPSE_INDEX: false, BUILDER: 'html', diff --git a/docs/_build/html/genindex.html b/docs/_build/html/genindex.html index 503b94e6..d1652c62 100644 --- a/docs/_build/html/genindex.html +++ b/docs/_build/html/genindex.html @@ -7,7 +7,7 @@ - Index — TCutility v0.2.0 documentation + Index — TCutility v0.2.1 documentation @@ -34,7 +34,7 @@ - + diff --git a/docs/_build/html/index.html b/docs/_build/html/index.html index 872b519a..44883455 100644 --- a/docs/_build/html/index.html +++ b/docs/_build/html/index.html @@ -8,7 +8,7 @@ - TCutility v0.2.0 documentation — TCutility v0.2.0 documentation + TCutility v0.2.1 documentation — TCutility v0.2.1 documentation @@ -35,7 +35,7 @@ - + @@ -219,7 +219,7 @@
-

TCutility v0.2.0 documentation#

+

TCutility v0.2.1 documentation#

TCutility is a Python library containing many helper functions and classes for use in programs written in the TheoCheM group.

Contents:

@@ -284,7 +284,7 @@

Indices and tables diff --git a/docs/_build/html/modules.html b/docs/_build/html/modules.html index 1c9208c5..3bec7c7f 100644 --- a/docs/_build/html/modules.html +++ b/docs/_build/html/modules.html @@ -8,7 +8,7 @@ - TCutility — TCutility v0.2.0 documentation + TCutility — TCutility v0.2.1 documentation @@ -35,7 +35,7 @@ - + diff --git a/docs/_build/html/objects.inv b/docs/_build/html/objects.inv index 1448b78bc3c4b7fd62274575284595d94e3eb93a..5ca1554c113571f8f4fc02d61dac7ff5babcb418 100644 GIT binary patch delta 490 zcmVHA5g5m4F}N^9b)UXq z?8HvJTW#P(%*=fA3t|7oqf`vL~B-%F@G@z3D_EO8!^-?yHIr;E6B%qtxU@3R*q=!klnTjDSP9eiDmBRx$n2z z$2Gf7X|12mv^Nd5`{e=ty!mNB9Et~FIN4q6T|P-4P6<20!W%a_+@m@?DK_oT;w#d^ z?qBBoNZBMVGbbAln~8P=EwzB(BSf(SsEC<&ll8awvtzobO}-Wym&{Lh^~d_21Qp+b z#_=Dd3SHcA(hs{?kSIUWFeG=W^Q+{htt*$+g7Y5-k3+bp^xBUDW_i0dOnb@ZXOch0 gV!4)C5Ffk?A9SPoTk=Htqzyrd3O-kV0f&k5l7CI^Z~y=R delta 490 zcmV>os1wV^!@kX;M{9s=C}Q0?#oj1`i(5yiZ>+ 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b/docs/_build/html/shared/usage_results.html @@ -8,7 +8,7 @@ - <no title> — TCutility v0.2.0 documentation + <no title> — TCutility v0.2.1 documentation @@ -35,7 +35,7 @@ - + From 7008383a917e119c1fd50816e97c773b1b76c265 Mon Sep 17 00:00:00 2001 From: ToriGijzen <120185427+ToriGijzen@users.noreply.github.com> Date: Wed, 11 Oct 2023 09:43:00 +0200 Subject: [PATCH 35/47] Update README.md --- README.md | 2 ++ 1 file changed, 2 insertions(+) diff --git a/README.md b/README.md index 48b1154b..9e36c3a9 100644 --- a/README.md +++ b/README.md @@ -1,5 +1,7 @@ [![Documentation](https://github.com/TheoChem-VU/TCutility/actions/workflows/build_docs.yml/badge.svg)](https://github.com/TheoChem-VU/TCutility/actions/workflows/build_docs.yml) [![Testing](https://github.com/TheoChem-VU/TCutility/actions/workflows/build_python_versions.yml/badge.svg)](https://github.com/TheoChem-VU/TCutility/actions/workflows/build_python_versions.yml) [![TCutility version](https://badge.fury.io/py/TCutility.svg)](https://pypi.org/project/TCutility/) +[![Publishing to PyPI](https://github.com/TheoChem-VU/TCutility/actions/workflows/pypi_publish.yml/badge.svg?branch=main)](https://github.com/TheoChem-VU/TCutility/actions/workflows/pypi_publish.yml) + # TCutility Utility functions/classes for the TheoCheM programs From 37113a4cad15a716d8101740a7b7ae1e73e66a0d Mon Sep 17 00:00:00 2001 From: ToriGijzen <120185427+ToriGijzen@users.noreply.github.com> Date: Wed, 11 Oct 2023 09:43:30 +0200 Subject: [PATCH 36/47] Update README.md --- README.md | 5 +++-- 1 file changed, 3 insertions(+), 2 deletions(-) diff --git a/README.md b/README.md index 9e36c3a9..59e40d8a 100644 --- a/README.md +++ b/README.md @@ -1,6 +1,7 @@ -[![Documentation](https://github.com/TheoChem-VU/TCutility/actions/workflows/build_docs.yml/badge.svg)](https://github.com/TheoChem-VU/TCutility/actions/workflows/build_docs.yml) [![Testing](https://github.com/TheoChem-VU/TCutility/actions/workflows/build_python_versions.yml/badge.svg)](https://github.com/TheoChem-VU/TCutility/actions/workflows/build_python_versions.yml) [![TCutility version](https://badge.fury.io/py/TCutility.svg)](https://pypi.org/project/TCutility/) +[![Documentation](https://github.com/TheoChem-VU/TCutility/actions/workflows/build_docs.yml/badge.svg)](https://github.com/TheoChem-VU/TCutility/actions/workflows/build_docs.yml) [![Testing](https://github.com/TheoChem-VU/TCutility/actions/workflows/build_python_versions.yml/badge.svg)](https://github.com/TheoChem-VU/TCutility/actions/workflows/build_python_versions.yml) [![TCutility version](https://badge.fury.io/py/TCutility.svg)](https://pypi.org/project/TCutility/)[![Publishing to PyPI](https://github.com/TheoChem-VU/TCutility/actions/workflows/pypi_publish.yml/badge.svg?branch=main)](https://github.com/TheoChem-VU/TCutility/actions/workflows/pypi_publish.yml) -[![Publishing to PyPI](https://github.com/TheoChem-VU/TCutility/actions/workflows/pypi_publish.yml/badge.svg?branch=main)](https://github.com/TheoChem-VU/TCutility/actions/workflows/pypi_publish.yml) + +[![TCutility version](https://badge.fury.io/py/TCutility.svg)](https://pypi.org/project/TCutility/) # TCutility Utility functions/classes for the TheoCheM programs From 5b46c2fc88f417eb89feefdbe56d17d0aa6cfeac Mon Sep 17 00:00:00 2001 From: ToriGijzen <120185427+ToriGijzen@users.noreply.github.com> Date: Wed, 11 Oct 2023 09:44:08 +0200 Subject: [PATCH 37/47] Update README.md PyPI testing included --- README.md | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/README.md b/README.md index 59e40d8a..dd5002e8 100644 --- a/README.md +++ b/README.md @@ -1,4 +1,4 @@ -[![Documentation](https://github.com/TheoChem-VU/TCutility/actions/workflows/build_docs.yml/badge.svg)](https://github.com/TheoChem-VU/TCutility/actions/workflows/build_docs.yml) [![Testing](https://github.com/TheoChem-VU/TCutility/actions/workflows/build_python_versions.yml/badge.svg)](https://github.com/TheoChem-VU/TCutility/actions/workflows/build_python_versions.yml) [![TCutility version](https://badge.fury.io/py/TCutility.svg)](https://pypi.org/project/TCutility/)[![Publishing to PyPI](https://github.com/TheoChem-VU/TCutility/actions/workflows/pypi_publish.yml/badge.svg?branch=main)](https://github.com/TheoChem-VU/TCutility/actions/workflows/pypi_publish.yml) +[![Documentation](https://github.com/TheoChem-VU/TCutility/actions/workflows/build_docs.yml/badge.svg)](https://github.com/TheoChem-VU/TCutility/actions/workflows/build_docs.yml) [![Testing](https://github.com/TheoChem-VU/TCutility/actions/workflows/build_python_versions.yml/badge.svg)](https://github.com/TheoChem-VU/TCutility/actions/workflows/build_python_versions.yml) [![Publishing to PyPI](https://github.com/TheoChem-VU/TCutility/actions/workflows/pypi_publish.yml/badge.svg?branch=main)](https://github.com/TheoChem-VU/TCutility/actions/workflows/pypi_publish.yml) [![TCutility version](https://badge.fury.io/py/TCutility.svg)](https://pypi.org/project/TCutility/) From 749c220f53f30f10a9dfcc6b91bb5a5fcbd4913e Mon Sep 17 00:00:00 2001 From: ToriGijzen Date: Wed, 11 Oct 2023 07:45:21 +0000 Subject: [PATCH 38/47] Documentation build --- docs/_build/doctrees/environment.pickle | Bin 269827 -> 269814 bytes 1 file changed, 0 insertions(+), 0 deletions(-) diff --git a/docs/_build/doctrees/environment.pickle b/docs/_build/doctrees/environment.pickle index 0bda12a5783f278c0ece94bad12e2ab99fd8d39c..aef528d0608417e5bfd15ba08bdae2a22665a639 100644 GIT binary patch literal 269814 zcmeFa378~TbtWpcdad3!skMhTR4ux))KY6JEvU63T3r%qNl0j^&dQ9c%;>DlQZC(H z2w^c8kW65(NsM`{UI2f##lwd24A0|zW3V;0!3HnS2FrkrLBf*`Ompq+}JWB zGPA4Uz5c$=%8a;i?z!il?Vfwiji*<=^ORFgJ%#@H+ggj2YW;Y@tskv68}$XZ-tPKa 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file changed, 3 insertions(+), 1 deletion(-) diff --git a/pyproject.toml b/pyproject.toml index 939e741f..4e04182d 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -4,7 +4,9 @@ build-backend = "setuptools.build_meta" [project] name = "TCutility" -authors = [{ name="SiebeLeDe", email="s.j.lekanne.deprez@vu.nl" }, { name="Yuman Hordijk", email="y.hordijk@vu.nl"}] +authors = [ + "TheoChem" <"https://www.theochem.nl/>", +] description = "Utility package for working with AMS/ADF within the Theoretical Chemistry group at the Vrije Universiteit Amsterdam (TheoCheM). Makes use of plams - a package developed by SCM" readme = "README.md" requires-python = ">=3.7" From 4b7fc4a734c72ae617fc39d7e948ca56a1e75e9d Mon Sep 17 00:00:00 2001 From: SiebeLeDe <77436462+SiebeLeDe@users.noreply.github.com> Date: Wed, 11 Oct 2023 11:06:21 +0200 Subject: [PATCH 40/47] Update pyproject.toml Added maintainers --- pyproject.toml | 11 ++++++++++- 1 file changed, 10 insertions(+), 1 deletion(-) diff --git a/pyproject.toml b/pyproject.toml index 4e04182d..09ae08dc 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -4,9 +4,18 @@ build-backend = "setuptools.build_meta" [project] name = "TCutility" + +# Original authors authors = [ - "TheoChem" <"https://www.theochem.nl/>", + "SiebeLeDe ", + "Yuman Hordijk ", +] + +# Current maintainers +maintainers = [ + "TheoCheM group ", ] + description = "Utility package for working with AMS/ADF within the Theoretical Chemistry group at the Vrije Universiteit Amsterdam (TheoCheM). Makes use of plams - a package developed by SCM" readme = "README.md" requires-python = ">=3.7" From 700ff44f3edcb0ea08cb3fe4d092e06981dcb407 Mon Sep 17 00:00:00 2001 From: SiebeLeDe <77436462+SiebeLeDe@users.noreply.github.com> Date: Wed, 11 Oct 2023 11:53:35 +0200 Subject: [PATCH 41/47] Update pyproject.toml Fixed mistake using poetry format while we use setuptools --- pyproject.toml | 6 ++---- 1 file changed, 2 insertions(+), 4 deletions(-) diff --git a/pyproject.toml b/pyproject.toml index 09ae08dc..3edc64c4 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -7,13 +7,11 @@ name = "TCutility" # Original authors authors = [ - "SiebeLeDe ", - "Yuman Hordijk ", + { name="TheoCheM group", email="https://www.theochem.nl/" }, ] - # Current maintainers maintainers = [ - "TheoCheM group ", + { name="TheoCheM group", email="https://www.theochem.nl/" }, ] description = "Utility package for working with AMS/ADF within the Theoretical Chemistry group at the Vrije Universiteit Amsterdam (TheoCheM). Makes use of plams - a package developed by SCM" From b15fe174bac733f99949dda893b707080aa8ea92 Mon Sep 17 00:00:00 2001 From: SiebeLeDe <77436462+SiebeLeDe@users.noreply.github.com> Date: Wed, 11 Oct 2023 12:18:16 +0200 Subject: [PATCH 42/47] Removed email --- pyproject.toml | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/pyproject.toml b/pyproject.toml index 3edc64c4..1b9797be 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -7,11 +7,11 @@ name = "TCutility" # Original authors authors = [ - { name="TheoCheM group", email="https://www.theochem.nl/" }, + { name="TheoCheM group"}, ] # Current maintainers maintainers = [ - { name="TheoCheM group", email="https://www.theochem.nl/" }, + { name="TheoCheM group"}, ] description = "Utility package for working with AMS/ADF within the Theoretical Chemistry group at the Vrije Universiteit Amsterdam (TheoCheM). Makes use of plams - a package developed by SCM" From 6499044e5c7790b665a08a19fd113e415c0b7e9d Mon Sep 17 00:00:00 2001 From: SiebeLeDe Date: Wed, 11 Oct 2023 10:19:33 +0000 Subject: [PATCH 43/47] Documentation build --- docs/_build/doctrees/environment.pickle | Bin 269814 -> 269814 bytes 1 file changed, 0 insertions(+), 0 deletions(-) diff --git a/docs/_build/doctrees/environment.pickle b/docs/_build/doctrees/environment.pickle index aef528d0608417e5bfd15ba08bdae2a22665a639..ceb45dfd11c3496e54d03010dfb778faaa08b0c1 100644 GIT binary patch delta 2125 zcmYjRdrVVT81K1XZRH_SphciiN{f^-E2tUFi6B}<5MOhsAOm^#@+g~tB*r+ik-;KD za=RVflA+5swwS52bJtB5&7N*9lZl$lL@832urU?g+#kAS-#NWS)8zhs-}^hazk42> zj(l)B^7uKcc8069wyw)Vvu+77(v)?cG-5S)lTtHbgI`doUe{iD}Tylv`WEzvk9Bw|=w*tTAp)EJaHiw5=w7X~JgFvig3HP0C7NA>B(iNge5C zNoTi6o9xS_g?6)a*A_2%)2)!;aL}nANSx$JH+iYO3y9wv={P^1_`JVXcm;&Ms#F7l zxASv7Ld(9(Q3wTt?hu3%A70WRbRP>*BlLU2W+A+NE;J0`g9}D;I9sDbEC-cJ9FZa? zjZ)i3@m}?x)zQRvvVmN;5TER{lKp1H%TDrpB;wgpQfWgp?IB;75U;&M{LDW4J)sW7 z%@4@VRfrdJh27zZB}GDZEMoU|VHfTzlUiX8t|-TM3a6Mo(j^SBzPow_7t6bKNB|r! zPk4nK9b(G2f{;u`<)5Amch~Ij z?Dp71KRuiR*>tl3KBb?T!79&>1p{GJM@#3xF!9T2ad1E2kuwtDfI=@D;f9jeH5X>d z!%3hOXn7f~@2-S6nz;%V(tI;?()Mz&(rae;j&7_3H#@7FCRgF8cP(HfjOyfzR@RtP z?4}a}^er2_uXxwnVN#(bPr;oab--PPuFZsh6k56f{!(c9BDk&4vZsT&6gwo+{4x?s zYYTC>lmjP%rHdgUFr4D>M0s!t^eLg-rPBkP`N07c#~S3S0ti)B-n9abCre{n>(EslO?E;EO|s(ufPykne;EwWJUgz_Z-Hofpd5~)q*rf)FoC(FX#EQ? 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z-(m@tYuSb7mkYOBSS`ET#>LVICbDa8T)Y!T#rF1gm)h>AZooflX~7$?HVCiteVuS- zZ3)|NFcgPn?C3;4yAtMSN#TCBQ0r%JM*7)-45yfRjcAzZs1>d z6w3av1|fPQUn0|Pr1;sxRE4z*Ia5@sHauL7?SJIN B(a8V+ From d336e32fe90895900c707ee26249f8b03d9c3c3b Mon Sep 17 00:00:00 2001 From: Yuman Hordijk <42876712+YHordijk@users.noreply.github.com> Date: Thu, 12 Oct 2023 23:17:21 +0200 Subject: [PATCH 44/47] Update pypi_publish.yml --- .github/workflows/pypi_publish.yml | 4 +++- 1 file changed, 3 insertions(+), 1 deletion(-) diff --git a/.github/workflows/pypi_publish.yml b/.github/workflows/pypi_publish.yml index bfc3bca2..04f3ea43 100644 --- a/.github/workflows/pypi_publish.yml +++ b/.github/workflows/pypi_publish.yml @@ -35,6 +35,8 @@ jobs: python -m pip install --upgrade build python -m build - - name: Publish package distributions to PyPI + - name: Publish ${{ github.event.repository.name }} to PyPI uses: pypa/gh-action-pypi-publish@release/v1 + with: + skip-existing: true From 2dca6dcf83c72494dc61ec0cebcc808ee85e4722 Mon Sep 17 00:00:00 2001 From: YHordijk Date: Thu, 12 Oct 2023 21:18:33 +0000 Subject: [PATCH 45/47] Documentation build --- docs/_build/doctrees/environment.pickle | Bin 269814 -> 269814 bytes 1 file changed, 0 insertions(+), 0 deletions(-) diff --git a/docs/_build/doctrees/environment.pickle b/docs/_build/doctrees/environment.pickle index ceb45dfd11c3496e54d03010dfb778faaa08b0c1..88da1f1492c8ebaac44959ab379db14c7dbcde2d 100644 GIT binary patch delta 926 zcmYLIUr3Wt6yN=hZn;pm+NNWhZaQ^ST542M4;mHL))1wX{F9o_u@9F?n;A(ZL5`9d ze4``1n9*Z}q4WjoA?P7`6A>R0TFnVbBuFI$_UGO^Ek3yC{C?+m&pqed`)$NE8*$C_ zYkQU|IM5sJ_g#u%)rz2#mhAcJtkXxsp+J8ibVXXX=PNS<7kYieGnSGnXiN$U#ckD6 zr1k0@l~P>h2p*@=M~;eXeLR-pXz*GZB{&K^NTW|2otmadnsl5bNomzl0VbDAn)+$X zjEz$d*WVGN6mk|zznzCkofLQOm)y>5u+orL4TZwERr=%9OHZAR#LPUbbPE|XQuzpw z(R7-F`1O<2n&3E8$OoH39j=IX#KMPDhU zjvh5WGk_jn?t(g;*FiCwcEdN4Vv;wQqXP@mVg0h8MWr6*oop~7siX@VikQPZHW1Oo zJT?r`!Mp?#0~FA+ri$PowisX*U)aDd@67`PVXhXN^I?u8?!$mDxk3$v~*r}*O2Zfkw zg(&XK13ON%!8Dc{Ay;l`hhKz|TJ)WRuh`ZK798k==NM|E!ed=jc%q#Op&J&6g*ENT z4U)K4>Eb-(;uw8Gso1qwsHO11`=&GR&($8C>=On+;ZPI;Y vM4i_1>bGg{<#MiNPhR{-zBO=?z5M^=11%%N;qbUJ5bXBTpHQwH1o_Ed+ma`# delta 926 zcmYLIZAep57~Z|FZcQz>wGU+ z&9{G6fBKPxp>&1yBkErTiI71cmYa}N7L*d`kIp&M;&ShKpXWU1<$d1s-u1X{J+7O4 z;nt*w`nm(xWGq|ejnaZUN8$?1Mosu~cceFPRUXwgR!0Uxy`h1jDSJT~)F*kB>bB<1 z-5F1xMlCKeBt1=`PYgYN`;zS~GIT!c6+;PzUVBpLGeav!36jP=wHliBj_i?Qf>p{8 zGNcKinzKpuf(c9O_%z8U6iSAopwurMk$wpIQn}zDuLXY|=hCOfiiUto-qd+VbY4!; zd3mFP&P_g3DOu+2Y22dXU*W?%S>s>%LAsW&@~b3!j3b+-% zx52`ebf^%rlvxL8cv30JSb?QAupg^jFo>BJlJ=tuhAXk5otV2nuSe%e(4xalB*eoW zOkRW-Iy=CP_nKjn^rW^0GI`4AG0+Cz@q-f%Q2n8l)46syjn7;}f1-ov6Utf#EOB<~ z-Ivac`#9#>XJeLqJn{Sc64be=u!LQH=Nz}OCYjAT#XtsXd+OV3AHHBnYfl;wz$?X@1b zK#raXLK#_xgHX;TmFXbVsL8q+hKDrq_!V$nmy6O=BXWbBx=n8-F-RW&Hxnb-#cq>z wg&W$GmQ}w^`?bYPODA6ZM{bxINeBNwxuU0JBoY}_hr*pf^1ms^`azla3sns$B>(^b From 06c84d4ecbf5b08e45fe3f78e9aefada60081dad Mon Sep 17 00:00:00 2001 From: Yuman Hordijk <42876712+YHordijk@users.noreply.github.com> Date: Tue, 17 Oct 2023 14:40:48 +0200 Subject: [PATCH 46/47] Changed Ruff version to 0.0.177 Ruff had an update yesterday to 0.1, but it breaks our workflow. For now I am reverting to older version of Ruff --- .github/workflows/build_python_versions.yml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/.github/workflows/build_python_versions.yml b/.github/workflows/build_python_versions.yml index 099cc87a..ec772f34 100644 --- a/.github/workflows/build_python_versions.yml +++ b/.github/workflows/build_python_versions.yml @@ -23,7 +23,7 @@ jobs: - name: Install dependencies run: | python -m pip install --upgrade pip - pip install ruff pytest pytest-cov + pip install ruff==0.0.177 pytest pytest-cov if [ -f requirements.txt ]; then pip install -r requirements.txt; fi pip install -e . - name: Lint with ruff From eacb5b49f61fea293a30d2d598eb69587b56e37f Mon Sep 17 00:00:00 2001 From: YHordijk Date: Tue, 17 Oct 2023 12:41:50 +0000 Subject: [PATCH 47/47] Documentation build --- docs/_build/doctrees/environment.pickle | Bin 269814 -> 269814 bytes 1 file changed, 0 insertions(+), 0 deletions(-) diff --git a/docs/_build/doctrees/environment.pickle b/docs/_build/doctrees/environment.pickle index 88da1f1492c8ebaac44959ab379db14c7dbcde2d..2d20b2510eb640a8bc3b1c937d03eaa596025a09 100644 GIT binary patch delta 2102 zcmYjS3rrMO6x}zMKME`?Y=Pyou)r=>M6^P!3M!z2fDj8JAfO<-0}I#!VzjZQwS@+S zWVU%4qpPjawrQ1gYsVHFt^JuaX(@ivnzkUUP0@-~D~YK#z3#sfXx{QI|K;G%fBO1}qdc0vt3+-dIUgM3xp5webB^<9j7MYnN_34!Ushry zInAqlS=D}rSsJiJ`wxh$4vVy@Ch0@VW+}rGi+?@+dl~VT`YkcibE&z~7E8Re#$qG} zsnilq(+dPImz25#$b>5-?ZO@^}@$|E;I5YLvAS~FtYPV#vi;?+aM&Em7)5t@crF-^9vK>TsB@Cvq* ziwcBHJ>u?qVY{+@S=%7^g`yPIC7f2JiEe?i>f3t-8*^VjEC6moo^%OWTEv8J1RWw?5dq=!bSUJ| z5gjDb=rFL+ARWXo0}W1u6#7FLMQzs7674Y6O!!M-LH%Q7tWh28PLmoDvE56h)pD4f|Aj z$pF8rzV2k0DG$ejuRzOcVF68F0rO~%5xQu69hm4iKX> zrBw?&UWyeAG-o{tpbaZQD@$4Mv1jQ*h*FwUY;KU9i(rqMTC(JEgZvy%1Bz|K<+^1M zpl*3bE_|Ra$jXPi3Z=zqpp)0Egdo+`UI2$wSNv*-R@I_nIQG;6TK9$EBgd_Qld5&B z6xvj4{aW}{RZGfYRHZrVuolh*-co~f_==Xs=Yc=UyUlk0} zQK29UGP)xH^G0~q0VKlc6261BV*TFc6VN+J<%}1<| z@cAk<@Zl;HaI*f{2n9xFsd0#};=@|cQ#B5=SU4L;uLuu~Xsg`>3lsQ6GVcJ_@y)}{ z1LBo5{vHy?Fq}7_hYLu8l!J)hVn>OriX8;hwrI}m+Hav z{moE`6-t_5F2b%R$cSfVag`Sy_Tizo!?DXDI(;#unHr558(c&eaZ?{FJ|=FOWQ8RN z4OYlTIBJEZ2!B}dIdsz$8>~cVx4~kB6E;|eaL2}-b46H$QLD(S>=9u(Mn8#=hoEof z%hxsY+}38uMe$5CFa2LL%*SY63%r2P*1|1&TX=4`1@hT)J7gl1*x`AEUOOyA_?n3m z^r0PMFp6sBkcCji-vWk6jmBDStya$WwFErhDdl|Gam+<~>I8|B7`;7?NIt-FeJ1^-PnUBQSebIIngj+T$vZ<+*E*;9g)L&yhr~jQV@!`QdJoLcR6} iX7SAK6wj(&b`iOD+2Ub$Q&rX}<|S)19e8pZ)BXqcm$w%H delta 2109 zcmYjSdr(wW7~gZgbrBYk<*|sn3oN_Hg1Uk)&{PmX5d5P*V0D+sI+k=4IfQ5wktw2mTBgrnz5$uoV}~g&fMSc`+cu-&VKjY zhbO`xo(La2Z4VA=YN>8-ta;we(no2O?6ptO2d`e#-sWm_wQY0Dr|dDhF|Ow7nhuX8 zDIHc0Q;p{Jpr5)+JKqS>NjHQAhy0dLShlPh;TsXw<`?~zS6Ht7e(SohmJOmM_dAx7 zVfm)Rrsw&+ZpSW@(6Md3LhLig+oH{2GpUs)STJ5aV}{FX9oezD-8Bed-KhPQ*12$<`%^=jYQGLJ^A! zXhsZT*9O{&>s3fKoq$VJCT^j}xqY#N4)D62J=DeHMh{TH_R38U%`_k;eobit8Bvl( zX|ndsYHCm_Zqf=W*ty?mt)J!GrazA(Ud8%|K5JxQQDBk#PU_@}O(E>C5u(}g2*@Tk z*!UiQ>qG2e74~s<7@WBT~ z3ge8QoMhsR4~XR8%*%)o;>a*Nm{ea#7d&o|mmO%pu&q(4 z%7GAd$(_0Ik(!XP81DHgD{?}#vLYYC)TovM=vSlSmw{PTmleanQwgl&0CY@`(WSXL?+Sg#Et z+1@f3#8F*Z4tmPv2v)luZm}N{U^Y*h3XqPoSJx<#pO zbU&ztby#6}9i$`dtb^$ZJXl()#m8QJ^t8Emx~2XgG+Bm5DOGKtiFb}O}NmSV_!6LN2mmm)z zra`2yZ4kb#4UmiC$p%sSzXq6z){I7Y2BD=E2Ey_tn1j&M1alF- z;^HuS)C3l^CN>MmL?{!tfH_v9sV}cD_wV=RMBMLf|9<&#M56t~dl?;1dq1{6?e#jI zc$L9se9y3Le=AsbEZ?Kmyyjlz_TNCxOdJ*b6(vOrQ7j`M7A)Kz;*S+`5Ri+urixhp z1(P0&XN*GRAF?OneghZV+uL{PTumG5@T00^ZH9G0cpLBQfMe@cihjd-%n@uLG{DY= z1z1vefGvy&u;-!z?CxWh5yLg5e+Z^djuzDpngUTJal&`~U%00iUsZ|NgyId>=8eVG nBt>ZV=`%%ES8^b$haaNQE~f<8pQ$Qqm+~fQG;O%Kjn4l8q&ccr