Si maker redesign

.github/workflows/build_docs.yml

@@ -32,15 +32,15 @@ jobs:
 
     steps:
       - name: Checkout
-        uses: actions/checkout@v3
+        uses: actions/checkout@v4
 
       - name: Get git tags
         run: git fetch --prune --unshallow --tags
 
       - name: Set up Python
-        uses: actions/setup-python@v4
+        uses: actions/setup-python@v5
         with:
-          python-version: '3.11'
+          python-version: '3.12'
 
       - name: Build package
         run: |
@@ -72,7 +72,7 @@ jobs:
         run: cd docs; make html
 
       - name: Upload build to repo
-        uses: stefanzweifel/git-auto-commit-action@v4
+        uses: stefanzweifel/git-auto-commit-action@v5
         with:
             commit_message: Documentation build
             file_pattern: 'docs/*'
@@ -82,7 +82,7 @@ jobs:
             branch: main
 
       - name: Setup Pages
-        uses: actions/configure-pages@v3
+        uses: actions/configure-pages@v5
 
       - name: Upload artifact
         uses: actions/upload-pages-artifact@v2
@@ -92,4 +92,4 @@ jobs:
 
       - name: Deploy to GitHub Pages
         id: deployment
-        uses: actions/deploy-pages@v2
+        uses: actions/deploy-pages@v4

.github/workflows/build_docs_no_deploy.yaml

@@ -17,10 +17,10 @@ jobs:
 
     steps:
       - name: Checkout
-        uses: actions/checkout@v3
+        uses: actions/checkout@v4
 
       - name: Set up Python
-        uses: actions/setup-python@v4
+        uses: actions/setup-python@v5
         with:
           python-version: '3.11'
 

.github/workflows/build_python_versions.yml

@@ -15,9 +15,9 @@ jobs:
         python-version: ["3.8", "3.9", "3.10", "3.11", "3.12"]
 
     steps:
-      - uses: actions/checkout@v3
+      - uses: actions/checkout@v4
       - name: Set up Python ${{ matrix.python-version }}
-        uses: actions/setup-python@v4
+        uses: actions/setup-python@v5
         with:
           python-version: ${{ matrix.python-version }}
       - name: Install dependencies

.github/workflows/pypi_publish.yml

@@ -5,11 +5,11 @@ on:
     types: [published]
   workflow_dispatch:
 
-    
+
 concurrency:
   group: "publishing"
   cancel-in-progress: true
-  
+
 jobs:
   pypi-publish:
     name: Upload release to PyPI
@@ -26,9 +26,9 @@ jobs:
           fetch-depth: 0
 
       - name: Set up Python
-        uses: actions/setup-python@v4
+        uses: actions/setup-python@v5
         with:
-          python-version: '3.11' 
+          python-version: '3.11'
 
       - name: Build package
         run: |

docs/_static/result/adf_multikeys.txt → docs/_static/result/adf_geo_multikeys.txt

@@ -1,6 +1,6 @@
 files.root
-files.err
 files.log
+files.err
 files.adf.rkf
 files.ams.rkf
 engine

docs/_static/result/adf_ts_multikeys.txt

@@ -0,0 +1,79 @@
+files.root
+files.ams.rkf
+files.adf.rkf
+engine
+input.Task
+input.transitionstatesearch.reactioncoordinate
+input.system.atoms
+input.geometryoptimization.convergence.Gradients
+input.properties.NormalModes
+input.normalmodes.ReScanFreqRange
+input.adf.basis.type
+input.adf.basis.core
+input.adf.SYMMETRY
+input.adf.scf.ITERATIONS
+input.adf.scf.Converge
+input.adf.xc.GGA
+input.adf.NumericalQuality
+job_id
+ams_version.full
+ams_version.major
+ams_version.minor
+ams_version.micro
+ams_version.date
+timing.cpu
+timing.sys
+timing.total
+status.fatal
+status.name
+status.code
+status.reasons
+is_multijob
+molecule.number_of_atoms
+molecule.atom_numbers
+molecule.atom_symbols
+molecule.atom_masses
+molecule.input
+molecule.output
+molecule.frag_indices
+molecule.mol_charge
+history.number_of_entries
+history.coords
+history.energy
+history.gradients
+history.maxgrad
+history.rmsgrad
+history.maxstep
+history.rmsstep
+history.molecule
+pes
+adf.task
+adf.relativistic
+adf.relativistic_type
+adf.unrestricted_mos
+adf.unrestricted_sfos
+adf.symmetry.group
+adf.symmetry.labels
+adf.used_regions
+adf.charge
+adf.spin_polarization
+adf.multiplicity
+properties.energy.bond
+properties.energy.elstat
+properties.energy.orbint.total
+properties.energy.orbint.A
+properties.energy.pauli.total
+properties.energy.dispersion
+properties.vdd.charges
+properties.s2_expected
+properties.s2
+properties.spin_contamination
+level.xc.functional
+level.xc.category
+level.xc.dispersion
+level.xc.empirical_scaling
+level.xc.summary
+level.basis.type
+level.basis.core
+level.quality
+level.summary

docs/_static/result/dft_geo_multikeys.txt

@@ -0,0 +1,53 @@
+files.root
+files.log
+files.err
+files.ams.rkf
+files.dftb.rkf
+engine
+input.Task
+input.system.atoms
+input.system.bondorders
+job_id
+ams_version.full
+ams_version.major
+ams_version.minor
+ams_version.micro
+ams_version.date
+timing.cpu
+timing.sys
+timing.total
+status.fatal
+status.name
+status.code
+status.reasons
+is_multijob
+molecule.number_of_atoms
+molecule.atom_numbers
+molecule.atom_symbols
+molecule.atom_masses
+molecule.input
+molecule.output
+molecule.frag_indices
+molecule.mol_charge
+history.number_of_entries
+history.coords
+history.energy
+history.gradients
+history.maxgrad
+history.rmsgrad
+history.maxstep
+history.rmsstep
+history.molecule
+pes
+dftb.task
+properties.Energy.DFTB Final Energy
+properties.Energy.Electronic
+properties.Energy.Coulomb
+properties.Energy.Dispersion
+properties.Energy.Repulsion
+properties.Energy.SASA
+properties.Energy.Excitation
+properties.Energy.bond
+properties.Gradient.Generic
+properties.Atomic_Charge.Net
+properties.Shell_Charge.Net

docs/_static/result/orca_freq_multikeys.txt

@@ -0,0 +1,55 @@
+engine
+files.root
+files.out
+task
+input.main
+input.sections.BASE
+input.sections.mdci.UseQROs
+input.sections.PAL.nprocs
+input.sections.maxcore
+input.system.coordinate_system
+input.system.charge
+input.system.multiplicity
+input.system.molecule
+level.method
+level.basis.type
+level.summary
+version.full
+version.major
+version.minor
+version.micro
+status.fatal
+status.name
+status.code
+status.reasons
+molecule.input
+molecule.number_of_atoms
+molecule.output
+orca.unrestricted
+orca.used_qros
+orca.frequencies
+orca.charge
+orca.spin_polarization
+orca.multiplicity
+properties.vibrations.number_of_modes
+properties.vibrations.frequencies
+properties.vibrations.number_of_imaginary_modes
+properties.vibrations.character
+properties.vibrations.modes
+properties.vibrations.intensities
+properties.s2
+properties.s2_expected
+properties.energy.HF
+properties.energy.MP2
+properties.energy.MP2_corr
+properties.energy.corr
+properties.energy.CCSD
+properties.energy.CCSD_corr
+properties.energy.CCSD_T
+properties.energy.CCSD_T_corr
+properties.energy.bond
+properties.energy.entropy
+properties.energy.enthalpy
+properties.energy.gibbs
+properties.t1
+properties.spin_contamination

docs/_static/result/orca_geo_multikeys.txt

@@ -0,0 +1,46 @@
+engine
+files.root
+files.out
+task
+input.main
+input.sections.BASE
+input.sections.mdci.UseQROs
+input.sections.PAL.nprocs
+input.sections.maxcore
+input.system.coordinate_system
+input.system.charge
+input.system.multiplicity
+input.system.molecule
+level.method
+level.basis.type
+level.summary
+version.full
+version.major
+version.minor
+version.micro
+status.fatal
+status.name
+status.code
+status.reasons
+molecule.input
+molecule.number_of_atoms
+molecule.output
+orca.unrestricted
+orca.used_qros
+orca.frequencies
+orca.charge
+orca.spin_polarization
+orca.multiplicity
+properties.s2
+properties.s2_expected
+properties.energy.HF
+properties.energy.MP2
+properties.energy.MP2_corr
+properties.energy.corr
+properties.energy.CCSD
+properties.energy.CCSD_corr
+properties.energy.CCSD_T
+properties.energy.CCSD_T_corr
+properties.energy.bond
+properties.t1
+properties.spin_contamination

docs/results/results.rst

@@ -35,12 +35,36 @@ Available keys present in the |result| object
 After reading a calculation, different keys may be present in the |result| object depending on the engine used. Think of reading an adf calculation, or an orca calculation.
 Below you can find a list of keys that are present in the |result| object for each type of calculation.
 
-ADF calculation
-***************
+ADF GeoOpt calculation
+**********************
 
-.. literalinclude:: ../_static/result/adf_multikeys.txt
+.. literalinclude:: ../_static/result/adf_geo_multikeys.txt
     :language: text
 
 
+ADF TSsearch calculation
+**********************
+.. literalinclude:: ../_static/result/adf_ts_multikeys.txt
+    :language: text
+
+DFT GeoOpt calculation
+**********************
+.. literalinclude:: ../_static/result/dft_geo_multikeys.txt
+    :language: text
+
+
+ORCA GeoOpt calculation
+***********************
+
+.. literalinclude:: ../_static/result/orca_geo_multikeys.txt
+    :language: text
+
+
+ORCA Freq calculation
+*********************
+
+.. literalinclude:: ../_static/result/orca_freq_multikeys.txt
+    :language: text
+
 
 .. _dict: https://docs.python.org/3.12/library/stdtypes.html#dict