From 3b406407e9004630c1351d355068a7140d617e46 Mon Sep 17 00:00:00 2001 From: Ali Goodfellow Date: Sun, 8 Mar 2026 12:45:36 +0000 Subject: [PATCH 1/3] Updated orca handling to avoid local orca installation. Tweak to logging. Updated readme. --- README.md | 18 +- examples/data/cpa.v000.xyz | 3766 +++++++++++++-------------- examples/data/sn2.v000.xyz | 292 +-- examples/example.ipynb | 18 +- examples/threshold_optimization.txt | 86 +- images/threshold_optimization.png | Bin 129158 -> 126695 bytes pyproject.toml | 5 + src/graphrc/api.py | 62 +- src/graphrc/cli.py | 2 - src/graphrc/convert.py | 330 ++- src/graphrc/utils.py | 6 +- uv.lock | 1389 +++++++++- 12 files changed, 3640 insertions(+), 2334 deletions(-) diff --git a/README.md b/README.md index f291ae7..66cc12d 100644 --- a/README.md +++ b/README.md @@ -56,6 +56,9 @@ Identify bond formation/breaking, angle changes, and dihedral rotations from vib ### From pypi ```bash pip install graphrc + +# With optional dependencies for running threshold tuning plot +pip install graphrc[examples] ``` ### From Source (*up-to-date*) @@ -74,8 +77,8 @@ pip install git+https://github.com/aligfellow/graphRC.git - `xyzgraph` - Molecular graph construction (does the graph analysis) - `cclib` - Parsing Gaussian/ORCA output -**Optional**: -- ORCA with `orca_pltvib` in PATH +**Optional:** +- `matplotlib` and `seaborn` - Plotting for example scripts (`pip install graphrc[examples]`) --- @@ -502,8 +505,6 @@ output options: --displacement-scale DISPLACEMENT_SCALE, -ds DISPLACEMENT_SCALE Displacement level (1-4, ~0.2-0.8 amplitude) (default: 1) --no-save Do not save trajectory to disk (keep in memory only) - --orca-path ORCA_PATH - Path to ORCA executable directory ``` @@ -584,9 +585,6 @@ graphrc input.xyz -sd -ds 2 # Don't save trajectory to disk graphrc input.xyz --no-save - -# Specify ORCA path -graphrc input.out --orca-path /bin/orca ``` ### Complete Example @@ -612,13 +610,9 @@ For example: from graphrc import run_vib_analysis xyz_trj = 'data/bimp.v000.xyz' -# ORCA_PATH = os.system('which orca') -# ORCA_PATH = '/path/to/orca' - # Basic analysis results = run_vib_analysis( input_file=xyz_trj, - # orca_pltvib_path=ORCA_PATH ) vib = results['vibrational'] @@ -801,7 +795,7 @@ Detailed validation results are written to `examples/threshold_optimization.txt` **Supported Inputs:** - XYZ trajectory (`.xyz`) - direct read -- ORCA output (`.out`) - via cclib or orca_pltvib +- ORCA output (`.out`) - parsed directly from output file - Gaussian (`.log`) - via cclib **XYZ Format:** diff --git a/examples/data/cpa.v000.xyz b/examples/data/cpa.v000.xyz index aec0af8..68eb15a 100644 --- a/examples/data/cpa.v000.xyz +++ b/examples/data/cpa.v000.xyz @@ -1,5 +1,5 @@ 103 -Mode 0 Frame: * (null), Energy -1000.0000000 +Mode: 0, Frequency: -243.33 cm**-1, Amplitude: 0.00 C 6.792736 -3.079768 -1.146603 C 6.866522 -1.682824 -1.037953 C 5.794410 -0.963795 -0.586143 @@ -104,1897 +104,952 @@ H -6.790630 -0.146760 4.309022 H -8.979767 0.721099 3.573112 H -3.052047 3.786796 -2.437415 103 -Mode 0 Frame: * Frequency(6) -243.3300 -C 6.792303 -3.079648 -1.146390 -C 6.866187 -1.682726 -1.037781 -C 5.794090 -0.963612 -0.586015 -C 4.592938 -1.606503 -0.215752 -C 4.504369 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0.763227 1.519862 +H -7.705954 0.588252 -0.472849 +C -7.004706 0.025901 3.278774 +H -5.098467 -0.723230 2.656346 +C -8.227111 0.538399 2.867373 +H -9.413495 1.201082 1.211020 +H -6.798288 -0.094301 4.332854 +H -8.980945 0.785737 3.600817 +H -2.975877 3.812032 -2.549809 103 -Mode 0 Frame: * Frequency(6) -243.3300 -C 6.791408 -3.079399 -1.145949 -C 6.865492 -1.682524 -1.037424 -C 5.793429 -0.963234 -0.585752 -C 4.591770 -1.605227 -0.215289 -C 4.503304 -3.015104 -0.368316 -C 5.632265 -3.728509 -0.825050 -C 3.456660 -0.893195 0.257417 -C 2.277479 -1.570592 0.492302 -C 2.175852 -2.970504 0.313269 -C 3.285826 -3.668580 -0.088947 -C 3.459732 0.570781 0.464087 -C 4.343507 1.205381 1.377464 -C 4.294992 2.618417 1.515814 -C 3.350979 3.356354 0.774335 -C 2.463893 2.735207 -0.065374 -C 2.523215 1.329246 -0.212402 -C 5.241360 0.481973 2.192634 -C 6.078280 1.126490 3.061173 -C 6.059464 2.525694 3.163933 -C 5.180437 3.253357 2.412222 -O 1.168985 -0.866103 0.892776 -O 1.634002 0.729939 -1.056724 -P 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4.288339 2.613175 1.509900 +C 3.340450 3.342547 0.765210 +C 2.451674 2.717696 -0.074237 +C 2.517520 1.313178 -0.221983 +C 5.238861 0.479153 2.189514 +C 6.074802 1.126519 3.057304 +C 6.053670 2.525978 3.158377 +C 5.173366 3.251614 2.405965 +O 1.166060 -0.883037 0.883162 +O 1.623307 0.682569 -1.076102 +P 0.402791 -0.088597 -0.317049 +O -0.048425 -1.117229 -1.378277 +O -0.582235 0.799813 0.306979 +H 7.654028 -3.632746 -1.497962 +H 7.779324 -1.175609 -1.318915 +H 5.856235 0.111302 -0.515822 +H 5.562173 -4.805206 -0.926968 +H 3.234667 -4.749879 -0.215815 +H 3.303577 4.417957 0.872108 +H 5.254816 -0.598773 2.127845 +H 6.756169 0.559494 3.674507 +H 6.727304 3.021131 3.842161 +H 5.132346 4.328374 2.489475 +H -1.046319 -1.434678 -1.230629 +C 1.456895 3.489371 -0.846291 +C 1.572036 3.553641 -2.213485 +C 0.682488 4.320585 -2.977824 +C -0.323439 5.017340 -2.370043 +C -0.497157 4.952752 -0.971462 +C -1.548892 5.638122 -0.325111 +C -1.722694 5.540324 1.027672 +C -0.852969 4.747921 1.793477 +C 0.184323 4.083531 1.200017 +C 0.398731 4.172870 -0.191771 +H -2.221495 6.236441 -0.924161 +H -2.533558 6.063130 1.514285 +H -1.011940 4.663895 2.858641 +H 0.841778 3.463523 1.790800 +H -1.002039 5.625206 -2.952193 +H 0.807710 4.360780 -4.050150 +H 2.369987 3.015326 -2.705321 +C 0.882921 -3.631770 0.581576 +C 0.370596 -3.599430 1.856291 +C -0.849559 -4.216980 2.159913 +C -1.558342 -4.857674 1.182930 +C -1.084937 -4.885465 -0.145301 +C -1.818264 -5.512150 -1.174983 +C -1.360651 -5.510764 -2.461974 +C -0.148731 -4.877161 -2.776485 +C 0.590707 -4.269657 -1.800491 +C 0.152322 -4.262863 -0.459343 +H 0.923232 -3.099821 2.639774 +H -1.217857 -4.186008 3.175753 +H -2.494154 -5.348070 1.413674 +H -2.756178 -5.990166 -0.925815 +H -1.929937 -5.988520 -3.246555 +H 0.194540 -4.869080 -3.801155 +H 1.514281 -3.770241 -2.053487 +C -3.259362 1.382919 -0.295143 +C -2.908179 0.334627 -1.046890 +C -3.074807 -1.088482 -0.701230 +C -4.303232 -1.361956 0.071314 +C -5.402955 -0.603151 -0.003705 +O -2.232859 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-0.305938 -F -0.852430 -0.730470 1.638328 -Cl -1.794986 -2.395158 -1.625951 -6 -Mode 0 Frame: * Frequency(6) -329.0200 -C -1.472523 -1.828197 -0.511974 -H -1.303756 -2.445070 0.616540 -H -2.169567 -0.911380 0.084807 -H -0.387873 -1.146086 -0.310032 -F -0.853755 -0.732835 1.633713 -Cl -1.795541 -2.396148 -1.627884 -6 -Mode 0 Frame: * Frequency(6) -329.0200 -C -1.452924 -1.793320 -0.443808 -H -1.309464 -2.455790 0.597585 -H -2.176142 -0.920566 0.065284 -H -0.392686 -1.155508 -0.329946 -F -0.860204 -0.744336 1.611262 -Cl -1.798240 -2.400968 -1.637287 -6 -Mode 0 Frame: * Frequency(6) -329.0200 -C -1.419878 -1.734514 -0.328876 -H -1.319088 -2.473865 0.565626 -H -2.187227 -0.936054 0.032368 -H -0.400800 -1.171394 -0.363523 -F -0.871075 -0.763727 1.573409 -Cl -1.802790 -2.409093 -1.653141 -6 -Mode 0 Frame: * Frequency(6) -329.0200 -C -1.376967 -1.658153 -0.179633 -H -1.331586 -2.497336 0.524127 -H -2.201622 -0.956165 -0.010375 -H -0.411337 -1.192023 -0.407123 -F -0.885193 -0.788907 1.524256 -Cl -1.808698 -2.419644 -1.673729 -6 -Mode 0 Frame: * Frequency(6) -329.0200 +Mode: 0, Frequency: -329.02 cm**-1, Amplitude: -0.20 +C -1.371188 -1.647871 -0.159536 +H -1.333269 -2.500497 0.518539 +H -2.203560 -0.958873 -0.016131 +H -0.412756 -1.194801 -0.412994 +F -0.887094 -0.792297 1.517637 +Cl -1.809494 -2.421065 -1.676501 +6 +Mode: 0, Frequency: -329.02 cm**-1, Amplitude: -0.40 +C -1.413536 -1.723230 -0.306821 +H -1.320935 -2.477334 0.559494 +H -2.189354 -0.939026 0.026051 +H -0.402357 -1.174443 -0.369966 +F -0.873162 -0.767448 1.566145 +Cl -1.803663 -2.410652 -1.656184 +6 +Mode: 0, Frequency: -329.02 cm**-1, Amplitude: -0.60 +C -1.455885 -1.798588 -0.454105 +H -1.308602 -2.454170 0.600448 +H -2.175149 -0.919178 0.068234 +H -0.391959 -1.154084 -0.326938 +F -0.859229 -0.742598 1.614654 +Cl -1.797832 -2.400240 -1.635866 +6 +Mode: 0, Frequency: -329.02 cm**-1, Amplitude: -0.80 +C -1.498233 -1.873947 -0.601390 +H -1.296268 -2.431007 0.641403 +H -2.160943 -0.899331 0.110416 +H -0.381560 -1.133726 -0.283910 +F -0.845297 -0.717749 1.663162 +Cl -1.792001 -2.389827 -1.615549 +6 +Mode: 0, Frequency: -329.02 cm**-1, Amplitude: -1.00 +C -1.540581 -1.949306 -0.748675 +H -1.283935 -2.407844 0.682358 +H -2.146737 -0.879483 0.152598 +H -0.371161 -1.113368 -0.240882 +F -0.831365 -0.692899 1.711670 +Cl -1.786170 -2.379414 -1.595232 +6 +Mode: 0, Frequency: -329.02 cm**-1, Amplitude: -0.80 +C -1.498233 -1.873947 -0.601390 +H -1.296268 -2.431007 0.641403 +H -2.160943 -0.899331 0.110416 +H -0.381560 -1.133726 -0.283910 +F -0.845297 -0.717749 1.663162 +Cl -1.792001 -2.389827 -1.615549 +6 +Mode: 0, Frequency: -329.02 cm**-1, Amplitude: -0.60 +C -1.455885 -1.798588 -0.454105 +H -1.308602 -2.454170 0.600448 +H -2.175149 -0.919178 0.068234 +H -0.391959 -1.154084 -0.326938 +F -0.859229 -0.742598 1.614654 +Cl -1.797832 -2.400240 -1.635866 +6 +Mode: 0, Frequency: -329.02 cm**-1, Amplitude: -0.40 +C -1.413536 -1.723230 -0.306821 +H -1.320935 -2.477334 0.559494 +H -2.189354 -0.939026 0.026051 +H -0.402357 -1.174443 -0.369966 +F -0.873162 -0.767448 1.566145 +Cl -1.803663 -2.410652 -1.656184 +6 +Mode: 0, Frequency: -329.02 cm**-1, Amplitude: -0.20 +C -1.371188 -1.647871 -0.159536 +H -1.333269 -2.500497 0.518539 +H -2.203560 -0.958873 -0.016131 +H -0.412756 -1.194801 -0.412994 +F -0.887094 -0.792297 1.517637 +Cl -1.809494 -2.421065 -1.676501 +6 +Mode: 0, Frequency: -329.02 cm**-1, Amplitude: 0.00 C -1.328840 -1.572512 -0.012251 H -1.345602 -2.523660 0.477584 H -2.217766 -0.978721 -0.058313 H -0.423155 -1.215159 -0.456022 F -0.901026 -0.817147 1.469129 Cl -1.815325 -2.431478 -1.696818 +6 +Mode: 0, Frequency: -329.02 cm**-1, Amplitude: 0.20 +C -1.286492 -1.497153 0.135034 +H -1.357935 -2.546823 0.436629 +H -2.231972 -0.998569 -0.100495 +H -0.433554 -1.235517 -0.499050 +F -0.914958 -0.841997 1.420621 +Cl -1.821156 -2.441891 -1.717135 +6 +Mode: 0, Frequency: -329.02 cm**-1, Amplitude: 0.40 +C -1.244144 -1.421794 0.282319 +H -1.370269 -2.569986 0.395674 +H -2.246178 -1.018416 -0.142677 +H -0.443953 -1.255875 -0.542078 +F -0.928890 -0.866846 1.372113 +Cl -1.826987 -2.452304 -1.737452 +6 +Mode: 0, Frequency: -329.02 cm**-1, Amplitude: 0.60 +C -1.201795 -1.346436 0.429603 +H -1.382602 -2.593150 0.354720 +H -2.260383 -1.038264 -0.184860 +H -0.454351 -1.276234 -0.585106 +F -0.942823 -0.891696 1.323604 +Cl -1.832818 -2.462716 -1.757770 +6 +Mode: 0, Frequency: -329.02 cm**-1, Amplitude: 0.80 +C -1.159447 -1.271077 0.576888 +H -1.394936 -2.616313 0.313765 +H -2.274589 -1.058111 -0.227042 +H -0.464750 -1.296592 -0.628134 +F -0.956755 -0.916545 1.275096 +Cl -1.838649 -2.473129 -1.778087 +6 +Mode: 0, Frequency: -329.02 cm**-1, Amplitude: 1.00 +C -1.117099 -1.195718 0.724173 +H -1.407269 -2.639476 0.272810 +H -2.288795 -1.077959 -0.269224 +H -0.475149 -1.316950 -0.671162 +F -0.970687 -0.941395 1.226588 +Cl -1.844480 -2.483542 -1.798404 +6 +Mode: 0, Frequency: -329.02 cm**-1, Amplitude: 0.80 +C -1.159447 -1.271077 0.576888 +H -1.394936 -2.616313 0.313765 +H -2.274589 -1.058111 -0.227042 +H -0.464750 -1.296592 -0.628134 +F -0.956755 -0.916545 1.275096 +Cl -1.838649 -2.473129 -1.778087 +6 +Mode: 0, Frequency: -329.02 cm**-1, Amplitude: 0.60 +C -1.201795 -1.346436 0.429603 +H -1.382602 -2.593150 0.354720 +H -2.260383 -1.038264 -0.184860 +H -0.454351 -1.276234 -0.585106 +F -0.942823 -0.891696 1.323604 +Cl -1.832818 -2.462716 -1.757770 +6 +Mode: 0, Frequency: -329.02 cm**-1, Amplitude: 0.40 +C -1.244144 -1.421794 0.282319 +H -1.370269 -2.569986 0.395674 +H -2.246178 -1.018416 -0.142677 +H -0.443953 -1.255875 -0.542078 +F -0.928890 -0.866846 1.372113 +Cl -1.826987 -2.452304 -1.737452 +6 +Mode: 0, Frequency: -329.02 cm**-1, Amplitude: 0.20 +C -1.286492 -1.497153 0.135034 +H -1.357935 -2.546823 0.436629 +H -2.231972 -0.998569 -0.100495 +H -0.433554 -1.235517 -0.499050 +F -0.914958 -0.841997 1.420621 +Cl -1.821156 -2.441891 -1.717135 diff --git a/examples/example.ipynb b/examples/example.ipynb index 2bb1df9..27198f1 100644 --- a/examples/example.ipynb +++ b/examples/example.ipynb @@ -10,7 +10,7 @@ }, { "cell_type": "code", - "execution_count": 5, + "execution_count": 1, "id": "3cc44e39", "metadata": {}, "outputs": [ @@ -28,9 +28,6 @@ "\n", "vib_trj_dihedral = \"data/dihedral.v000.xyz\"\n", "\n", - "# ORCA_PATH = os.system('which orca')\n", - "# ORCA_PATH = '/path/to/orca'\n", - "\n", "results = run_vib_analysis(\n", " input_file=vib_trj_dihedral,\n", " # bond_tolerance=1.5,\n", @@ -39,7 +36,6 @@ " # bond_threshold=0.5,\n", " # angle_threshold=10.0,\n", " # dihedral_threshold=20.0,\n", - " # orca_pltvib_path=ORCA_PATH,\n", ")\n", "vib = results[\"vibrational\"]\n", "# print the results that have entries (dont print empty results)\n", @@ -68,7 +64,7 @@ }, { "cell_type": "code", - "execution_count": 6, + "execution_count": 2, "id": "85206b69", "metadata": {}, "outputs": [ @@ -83,12 +79,12 @@ "================================================================================\n", "\n", "Version: graphRC v1.3.5\n", - "Dependency: xyzgraph v1.4.8\n", + "Dependency: xyzgraph v1.6.1\n", "Citations: 1) A. S. Goodfellow, graphRC: Internal Coordinate Analysis of\n", " Vibrational Modes, v1.3.5, 2025,\n", " https://github.com/aligfellow/graphRC.git.\n", " 2) A. S. Goodfellow, xyzgraph: Molecular Graph Construction from\n", - " Cartesian Coordinates, v1.4.8, 2025,\n", + " Cartesian Coordinates, v1.6.1, 2025,\n", " https://github.com/aligfellow/xyzgraph.git.\n", "Input: spiro-ts1.log\n", "\n", @@ -136,7 +132,7 @@ }, { "cell_type": "code", - "execution_count": 7, + "execution_count": 3, "id": "147a0c8a", "metadata": {}, "outputs": [ @@ -168,7 +164,7 @@ }, { "cell_type": "code", - "execution_count": 8, + "execution_count": 5, "id": "e7a7dfdb", "metadata": {}, "outputs": [ @@ -181,7 +177,7 @@ } ], "source": [ - "from graphRC import run_vib_analysis\n", + "from graphrc import run_vib_analysis\n", "\n", "orca_out = \"data/sn2_large.v000.xyz\"\n", "\n", diff --git a/examples/threshold_optimization.txt b/examples/threshold_optimization.txt index 6839125..36a2f63 100644 --- a/examples/threshold_optimization.txt +++ b/examples/threshold_optimization.txt @@ -1,11 +1,11 @@ ====================================================================== BOND THRESHOLD VALIDATION -Generated: 2025-12-09 17:24:32 +Generated: 2026-03-08 12:28:56 ====================================================================== Software Versions: graphRC version: v1.3.5 - xyzgraph version: v1.4.8 + xyzgraph version: v1.4.9 Test systems: 15 Systems: ambh, atrop, bimp, cpa, cycl, dihedral, mn-h2, mn-hy, ru-co-nuc, ru-co, sn2, sn2_large, spiro-ts1, spiro-ts2, thia-ma @@ -21,10 +21,10 @@ Testing bond_threshold = 0.10 Expected Bonds: (10, 14) [C-C], (11, 12) [O-C] Detected Bonds: (0, 83) [O-H], (1, 10) [C-C], (10, 11) [C-O], (10, 14) [C-C], (11, 12) [O-C], (12, 13) [C-C], (13, 14) [C-C] Extra Bonds: (0, 83) [O-H], (1, 10) [C-C], (10, 11) [C-O], (12, 13) [C-C], (13, 14) [C-C] - ✗ cpa: Bonds: Expected=3, Detected=5, Missing=0, Extra=2 + ✗ cpa: Bonds: Expected=3, Detected=8, Missing=0, Extra=5 Expected Bonds: (23, 35) [O-H], (35, 75) [H-O], (70, 74) [C-C] - Detected Bonds: (23, 35) [O-H], (35, 75) [H-O], (70, 71) [C-C], (70, 74) [C-C], (73, 74) [C-C] - Extra Bonds: (70, 71) [C-C], (73, 74) [C-C] + Detected Bonds: (23, 35) [O-H], (35, 75) [H-O], (70, 71) [C-C], (70, 74) [C-C], (71, 81) [C-O], (72, 73) [C-C], (72, 75) [C-O], (73, 74) [C-C] + Extra Bonds: (70, 71) [C-C], (71, 81) [C-O], (72, 73) [C-C], (72, 75) [C-O], (73, 74) [C-C] ✗ cycl: Bonds: Expected=1, Detected=4, Missing=0, Extra=3 Expected Bonds: (2, 6) [C-N] Detected Bonds: (1, 6) [C-N], (2, 6) [C-N], (2, 20) [C-O], (2, 41) [C-N] @@ -62,8 +62,8 @@ Testing bond_threshold = 0.10 Statistics: Detection Rate: 29/29 bonds (100.0%) - False Positives: 26 bonds (47.3%) - F1 Score: 69.0% + False Positives: 29 bonds (50.0%) + F1 Score: 66.7% Perfect Detection: 7/15 systems (46.7%) ====================================================================== @@ -77,8 +77,10 @@ Testing bond_threshold = 0.15 Expected Bonds: (10, 14) [C-C], (11, 12) [O-C] Detected Bonds: (0, 83) [O-H], (1, 10) [C-C], (10, 11) [C-O], (10, 14) [C-C], (11, 12) [O-C], (12, 13) [C-C], (13, 14) [C-C] Extra Bonds: (0, 83) [O-H], (1, 10) [C-C], (10, 11) [C-O], (12, 13) [C-C], (13, 14) [C-C] - ✓ cpa: Bonds=3, Dihedrals=0 - Bonds: (23, 35) [O-H], (35, 75) [H-O], (70, 74) [C-C] + ✗ cpa: Bonds: Expected=3, Detected=5, Missing=0, Extra=2 + Expected Bonds: (23, 35) [O-H], (35, 75) [H-O], (70, 74) [C-C] + Detected Bonds: (23, 35) [O-H], (35, 75) [H-O], (70, 71) [C-C], (70, 74) [C-C], (73, 74) [C-C] + Extra Bonds: (70, 71) [C-C], (73, 74) [C-C] ✗ cycl: Bonds: Expected=1, Detected=2, Missing=0, Extra=1 Expected Bonds: (2, 6) [C-N] Detected Bonds: (2, 6) [C-N], (2, 41) [C-N] @@ -116,9 +118,9 @@ Testing bond_threshold = 0.15 Statistics: Detection Rate: 29/29 bonds (100.0%) - False Positives: 14 bonds (32.6%) - F1 Score: 80.6% - Perfect Detection: 8/15 systems (53.3%) + False Positives: 16 bonds (35.6%) + F1 Score: 78.4% + Perfect Detection: 7/15 systems (46.7%) ====================================================================== Testing bond_threshold = 0.20 @@ -357,10 +359,8 @@ Testing bond_threshold = 0.45 Expected Bonds: (10, 14) [C-C], (11, 12) [O-C] Detected Bonds: (11, 12) [O-C] Missing Bonds: (10, 14) [C-C] - ✗ cpa: Bonds: Expected=3, Detected=1, Missing=2, Extra=0 - Expected Bonds: (23, 35) [O-H], (35, 75) [H-O], (70, 74) [C-C] - Detected Bonds: (70, 74) [C-C] - Missing Bonds: (23, 35) [O-H], (35, 75) [H-O] + ✓ cpa: Bonds=3, Dihedrals=0 + Bonds: (23, 35) [O-H], (35, 75) [H-O], (70, 74) [C-C] ✓ cycl: Bonds=1, Dihedrals=0 Bonds: (2, 6) [C-N] ✓ dihedral: Bonds=0, Dihedrals=1 @@ -387,10 +387,10 @@ Testing bond_threshold = 0.45 Dihedrals: (48, 64, 65, 67), (50, 49, 51, 52) Statistics: - Detection Rate: 26/29 bonds (89.7%) + Detection Rate: 28/29 bonds (96.6%) False Positives: 0 bonds (0.0%) - F1 Score: 94.5% - Perfect Detection: 13/15 systems (86.7%) + F1 Score: 98.2% + Perfect Detection: 14/15 systems (93.3%) ====================================================================== Testing bond_threshold = 0.50 @@ -403,10 +403,8 @@ Testing bond_threshold = 0.50 Expected Bonds: (10, 14) [C-C], (11, 12) [O-C] Detected Bonds: (11, 12) [O-C] Missing Bonds: (10, 14) [C-C] - ✗ cpa: Bonds: Expected=3, Detected=1, Missing=2, Extra=0 - Expected Bonds: (23, 35) [O-H], (35, 75) [H-O], (70, 74) [C-C] - Detected Bonds: (70, 74) [C-C] - Missing Bonds: (23, 35) [O-H], (35, 75) [H-O] + ✓ cpa: Bonds=3, Dihedrals=0 + Bonds: (23, 35) [O-H], (35, 75) [H-O], (70, 74) [C-C] ✓ cycl: Bonds=1, Dihedrals=0 Bonds: (2, 6) [C-N] ✓ dihedral: Bonds=0, Dihedrals=1 @@ -435,10 +433,10 @@ Testing bond_threshold = 0.50 Dihedrals: (48, 64, 65, 67), (50, 49, 51, 52) Statistics: - Detection Rate: 25/29 bonds (86.2%) + Detection Rate: 27/29 bonds (93.1%) False Positives: 0 bonds (0.0%) - F1 Score: 92.6% - Perfect Detection: 12/15 systems (80.0%) + F1 Score: 96.4% + Perfect Detection: 13/15 systems (86.7%) ====================================================================== Testing bond_threshold = 0.55 @@ -451,10 +449,8 @@ Testing bond_threshold = 0.55 Expected Bonds: (10, 14) [C-C], (11, 12) [O-C] Detected Bonds: (11, 12) [O-C] Missing Bonds: (10, 14) [C-C] - ✗ cpa: Bonds: Expected=3, Detected=1, Missing=2, Extra=0 - Expected Bonds: (23, 35) [O-H], (35, 75) [H-O], (70, 74) [C-C] - Detected Bonds: (70, 74) [C-C] - Missing Bonds: (23, 35) [O-H], (35, 75) [H-O] + ✓ cpa: Bonds=3, Dihedrals=0 + Bonds: (23, 35) [O-H], (35, 75) [H-O], (70, 74) [C-C] ✓ cycl: Bonds=1, Dihedrals=0 Bonds: (2, 6) [C-N] ✓ dihedral: Bonds=0, Dihedrals=1 @@ -483,10 +479,10 @@ Testing bond_threshold = 0.55 Dihedrals: (48, 64, 65, 67), (50, 49, 51, 52) Statistics: - Detection Rate: 25/29 bonds (86.2%) + Detection Rate: 27/29 bonds (93.1%) False Positives: 0 bonds (0.0%) - F1 Score: 92.6% - Perfect Detection: 12/15 systems (80.0%) + F1 Score: 96.4% + Perfect Detection: 13/15 systems (86.7%) ====================================================================== Testing bond_threshold = 0.60 @@ -499,10 +495,8 @@ Testing bond_threshold = 0.60 Expected Bonds: (10, 14) [C-C], (11, 12) [O-C] Detected Bonds: (11, 12) [O-C] Missing Bonds: (10, 14) [C-C] - ✗ cpa: Bonds: Expected=3, Detected=1, Missing=2, Extra=0 - Expected Bonds: (23, 35) [O-H], (35, 75) [H-O], (70, 74) [C-C] - Detected Bonds: (70, 74) [C-C] - Missing Bonds: (23, 35) [O-H], (35, 75) [H-O] + ✓ cpa: Bonds=3, Dihedrals=0 + Bonds: (23, 35) [O-H], (35, 75) [H-O], (70, 74) [C-C] ✓ cycl: Bonds=1, Dihedrals=0 Bonds: (2, 6) [C-N] ✓ dihedral: Bonds=0, Dihedrals=1 @@ -531,10 +525,10 @@ Testing bond_threshold = 0.60 Dihedrals: (48, 64, 65, 67), (50, 49, 51, 52) Statistics: - Detection Rate: 25/29 bonds (86.2%) + Detection Rate: 27/29 bonds (93.1%) False Positives: 0 bonds (0.0%) - F1 Score: 92.6% - Perfect Detection: 12/15 systems (80.0%) + F1 Score: 96.4% + Perfect Detection: 13/15 systems (86.7%) ====================================================================== SUMMARY @@ -546,14 +540,14 @@ Metric Explanation: Threshold Detection False Pos F1 Score ---------------------------------------------------------------------- -0.10 100.0% 47.3% 69.0% -0.15 100.0% 32.6% 80.6% +0.10 100.0% 50.0% 66.7% +0.15 100.0% 35.6% 78.4% 0.20 100.0% 23.7% 86.6% 0.25 100.0% 12.1% 93.5% 0.30 100.0% 6.5% 96.7% 0.35 100.0% 6.5% 96.7% 0.40 100.0% 0.0% 100.0% ← current -0.45 89.7% 0.0% 94.5% -0.50 86.2% 0.0% 92.6% -0.55 86.2% 0.0% 92.6% -0.60 86.2% 0.0% 92.6% +0.45 96.6% 0.0% 98.2% +0.50 93.1% 0.0% 96.4% +0.55 93.1% 0.0% 96.4% +0.60 93.1% 0.0% 96.4% diff --git a/images/threshold_optimization.png b/images/threshold_optimization.png index 56e0787f80e5ace1c778d102c4219c809765f02c..3514c744c9d69c2685b02e4a3eb1bc3d62cf9f8a 100644 GIT binary patch literal 126695 zcmeFZbySsG7e0!5lp_cnl~B?G1q2l7R1uW!E|KnL)2N6j2q-Dt4V&fG4$O@lOS zx|=&+&pG;i-?-!c{=MUl%NU3+?0DB&bItk8=XutCDzI%t6 z>-H5RJ3A{|9u^k!Uyoq6v@vA)tZv^5uX5JviK;CQ4)b;7`-Ee%paaec930U{4-_1u z7KTxd3i^A;t8Gc!uZW-g`CdlozVmFtpJ{IhWXx{$YO4O#oKb<^-%mhe2ZV|9vPg6k zHSQDtk@V)|!&%{T>^ENAf8zOSgLQrXRP6-=I&->v;VbT%WSHc(@bxI(vLI2LC0oIO z&w8xkf546W^Yz@<*4E+Q3*=|tsnb@!ukRP!KSBBXvi-IU4({(uHhkhwaQFXywVeF_ 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z?}H^kYn{4Tcl0ossE>z5Tw;t>lj^a)tzrKAiEcK?|5gZ+vB097Dx AW&i*H diff --git a/pyproject.toml b/pyproject.toml index 9b9b04c..00e718b 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -21,6 +21,9 @@ classifiers = [ "Operating System :: OS Independent", ] +[project.optional-dependencies] +examples = ["matplotlib", "seaborn"] + [project.urls] homepage = "https://github.com/aligfellow/graphRC" @@ -37,6 +40,8 @@ dev = [ "pytest-cov>=5.0.0", "ruff>=0.14.14", "ty>=0.0.14", + "matplotlib", # required for threshold optimisation plot + "seaborn", # required for threshold optimisation plot ] # ===== Ruff ===== diff --git a/src/graphrc/api.py b/src/graphrc/api.py index 517ad62..a901cf1 100644 --- a/src/graphrc/api.py +++ b/src/graphrc/api.py @@ -23,7 +23,7 @@ from . import config from .characterize import characterize_vib_mode -from .convert import convert_orca, get_orca_pltvib_path, parse_cclib_output, parse_xyz_string_to_frames +from .convert import is_orca_output, parse_cclib_output, parse_orca_output, parse_xyz_string_to_frames from .core import analyze_internal_displacements, read_xyz_trajectory from .graph_compare import analyze_displacement_graphs from .utils import save_displacement_pair, setup_logging, write_trajectory_file @@ -63,7 +63,6 @@ def collect_metadata(input_file: str, **params) -> Dict[str, Any]: def load_trajectory( input_file: str, mode: int = 0, - orca_pltvib_path: Optional[str] = None, save_to_disk: bool = True, print_output: bool = False, ) -> Dict[str, Any]: @@ -73,7 +72,6 @@ def load_trajectory( Args: input_file: Path to XYZ trajectory or QM output file mode: Vibrational mode index (ignored for XYZ files) - orca_pltvib_path: Optional path to orca_pltvib executable save_to_disk: Whether to save converted trajectory to disk print_output: Print status messages @@ -100,19 +98,20 @@ def load_trajectory( trajectory_file = input_file return {"frames": frames, "frequencies": None, "trajectory_file": trajectory_file} - # QM output file - try cclib first, then ORCA - try: + # QM output file - ORCA files use the direct parser; everything else uses cclib + if is_orca_output(input_file): + try: + if print_output: + print(f"\nParsing {basename} with direct ORCA output parser...") + frequencies, trajectory_string = parse_orca_output(input_file, mode) + except Exception as e: + if print_output: + print(f"Direct ORCA parsing failed ({e}), falling back to cclib...") + frequencies, trajectory_string = parse_cclib_output(input_file, mode) + else: if print_output: print(f"\nParsing {basename} with cclib...") frequencies, trajectory_string = parse_cclib_output(input_file, mode) - except Exception as e: - if print_output: - print(f"cclib failed ({e}), trying orca_pltvib...") - - if orca_pltvib_path is None: - orca_pltvib_path = get_orca_pltvib_path() - - frequencies, trajectory_string = convert_orca(input_file, mode, pltvib_path=orca_pltvib_path) # Convert string to frames frames = parse_xyz_string_to_frames(trajectory_string) @@ -155,7 +154,6 @@ def run_vib_analysis( save_trajectory: bool = config.SAVE_TRAJECTORY_DEFAULT, save_displacement: bool = config.SAVE_DISPLACEMENT_DEFAULT, displacement_scale: int = config.DEFAULT_DISPLACEMENT_LEVEL, - orca_pltvib_path: Optional[str] = None, print_output: bool = False, show_all: bool = False, debug: bool = False, @@ -190,7 +188,6 @@ def run_vib_analysis( save_trajectory: Save converted trajectory to disk save_displacement: Save displaced structure pair displacement_scale: Displacement amplitude level (1-4) - orca_pltvib_path: Path to orca_pltvib executable print_output: Print formatted analysis results to console show_all: Show all changes including minor angles/dihedrals debug: Enable debug output @@ -204,30 +201,14 @@ def run_vib_analysis( - 'graph': Graph analysis results (if enabled) - 'displacement_files': Paths to saved displacement files (if enabled) """ - # Set up logging and print header if outputting to console if print_output or debug: - # Print main header first print("=" * 80) print(" " * 32 + "GRAPHRC") print(" " * 12 + "Internal Coordinate Analysis of Vibrational Modes") print(" " * 26 + "A. S. Goodfellow, 2025") print("=" * 80) - # Set up logging (prints debug message if debug mode) - setup_logging(debug=debug) - - # Load trajectory (suppress print messages until after metadata) - trajectory_data = load_trajectory( - input_file, - mode=mode, - orca_pltvib_path=orca_pltvib_path, - save_to_disk=save_trajectory, - print_output=False, # Suppress here, will print in output.py - ) - - frames = trajectory_data["frames"] - - # Collect metadata first (will be printed in output.py) + # Print metadata header before loading so nothing bleeds into it metadata = collect_metadata( input_file=input_file, mode=mode, @@ -245,7 +226,22 @@ def run_vib_analysis( if print_output: from .output import print_metadata_header - print_metadata_header(metadata, trajectory_data) + print_metadata_header(metadata, {}) + + if debug: + print("Initiating debugging:") + + if print_output or debug: + setup_logging(debug=debug) + + trajectory_data = load_trajectory( + input_file, + mode=mode, + save_to_disk=save_trajectory, + print_output=False, + ) + + frames = trajectory_data["frames"] # Now print loading info after metadata will be displayed if print_output: diff --git a/src/graphrc/cli.py b/src/graphrc/cli.py index fd02128..491f1aa 100644 --- a/src/graphrc/cli.py +++ b/src/graphrc/cli.py @@ -151,7 +151,6 @@ def main(): output_group.add_argument( "--no-save", action="store_true", help="Do not save trajectory to disk (keep in memory only)" ) - output_group.add_argument("--orca-path", help="Path to ORCA executable directory") # Logging parser.add_argument("--debug", "-d", action="store_true", help="Enable debug output") @@ -226,7 +225,6 @@ def main(): save_trajectory=not args.no_save, save_displacement=args.save_displacement, displacement_scale=args.displacement_scale, - orca_pltvib_path=args.orca_path, print_output=True, # CLI always prints output show_all=args.all, # Show minor changes if requested debug=args.debug, diff --git a/src/graphrc/convert.py b/src/graphrc/convert.py index f1ca672..fd717d7 100644 --- a/src/graphrc/convert.py +++ b/src/graphrc/convert.py @@ -5,8 +5,6 @@ """ import logging -import os -import subprocess from typing import Any, Dict, List import cclib @@ -16,186 +14,18 @@ logger = logging.getLogger("graphrc") -def get_orca_pltvib_path(): - """Find orca_pltvib executable in the same directory as orca.""" - orca_path = os.popen("which orca").read().strip() - if not orca_path: - raise RuntimeError("ORCA not found in PATH. Please ensure ORCA is installed.") - - orca_dir = os.path.dirname(orca_path) - pltvib_path = os.path.join(orca_dir, "orca_pltvib") - - if not os.path.exists(pltvib_path): - raise RuntimeError(f"orca_pltvib not found at {pltvib_path}") - - return pltvib_path - - -def get_orca_frequencies(orca_file): - """Extract vibrational frequencies from ORCA output.""" - with open(orca_file, "r") as f: - lines = f.readlines() - - section_indices = [i for i, line in enumerate(lines) if "VIBRATIONAL FREQUENCIES" in line] - if not section_indices: - raise ValueError("No vibrational frequencies section found in ORCA output.") - - idx = section_indices[-1] # last occurrence if multiple are present - freqs = [] - - for line in lines[idx:]: - if "NORMAL MODES" in line: - break - parts = line.split(":") - if len(parts) > 1: - try: - freq = float(parts[1].split()[0]) - freqs.append(freq) - except (ValueError, IndexError): - continue - freqs = [f for f in freqs if abs(f) > 1e-5] - return freqs - - -def convert_orca(orca_file, mode, pltvib_path=None): - """ - Convert ORCA output to vibration trajectory string. - - Returns: (frequencies, trajectory_xyz_string). - """ - if pltvib_path is None: - pltvib_path = get_orca_pltvib_path() - if not os.path.exists(orca_file): - raise FileNotFoundError(f"ORCA output file {orca_file} does not exist.") - - basename = os.path.splitext(orca_file)[0] - - # Determine orca_mode offset (5 or 6) - with open(orca_file, "r") as f: - lines = f.readlines() - - n_atoms = None - for line in lines: - if "Number of atoms" in line: - n_atoms = int(line.split()[-1]) - break - - # Try method 2: Parse from atom index table (xtb frequency-only outputs - very specific...) - if n_atoms is None: - max_atom_index = 0 - in_atom_section = False - for line in lines: - # Detect start of atom index section - if "ID Z sym. atoms" in line: - in_atom_section = True - continue - # Detect end of atom section (empty line or next section) - if in_atom_section and line.strip() == "": - break - # Parse atom indices from the third column - if in_atom_section: - parts = line.split() - if len(parts) >= 3: - # Third column onwards contains atom indices - for token in parts[3:]: - # Handle ranges like "3-6" and individual numbers like "1" - stripped_token = token.rstrip(",") # Remove trailing commas - if "-" in stripped_token: - _start, end = stripped_token.split("-") - try: - max_atom_index = max(max_atom_index, int(end)) - except ValueError: - continue - else: - try: - max_atom_index = max(max_atom_index, int(stripped_token)) - except ValueError: - continue - - if max_atom_index > 0: - n_atoms = max_atom_index - - print(f"Determined number of atoms: {n_atoms}") - if n_atoms is None: - raise ValueError("Could not determine number of atoms from ORCA output.") - - orca_mode = int(mode) + (5 if n_atoms < 3 else 6) - - # Handle multiple frequency blocks - freq_indices = [i for i, line in enumerate(lines) if "VIBRATIONAL FREQUENCIES" in line] - if not freq_indices: - raise ValueError("No vibrational frequencies section found in ORCA output.") - - coord_indices = [i for i, line in enumerate(lines) if "CARTESIAN COORDINATES (ANGSTROEM)" in line] - - if len(freq_indices) > 1: - print("INFO: Multiple 'VIBRATIONAL FREQUENCIES' sections found. Using the last one.") - idx = max(i for i in coord_indices if i < freq_indices[-1]) - tmp_file = f"{basename}.tmp" - with open(tmp_file, "w") as f: - f.writelines(lines[idx:]) - result = subprocess.run( - [pltvib_path, tmp_file, str(orca_mode)], stdout=subprocess.DEVNULL, stderr=subprocess.DEVNULL, check=False - ) - os.remove(tmp_file) - if result.returncode == 0 and os.path.exists(f"{basename}.tmp.v{orca_mode:03d}.xyz"): - os.system(f"mv {basename}.tmp.v{orca_mode:03d}.xyz {basename}.out.v{orca_mode:03d}.xyz") - else: - result = subprocess.run( - [pltvib_path, orca_file, str(orca_mode)], stdout=subprocess.DEVNULL, stderr=subprocess.DEVNULL, check=False - ) - - # Check if orca_pltvib succeeded on the .out file - expected_output = f"{basename}.out.v{orca_mode:03d}.xyz" - if os.path.exists(expected_output): - os.system(f"mv {basename}.out.v{orca_mode:03d}.xyz {basename}.out.v{mode:03d}.xyz") - orca_vib = f"{basename}.out.v{mode:03d}.xyz" - else: - # orca_pltvib failed - check for .hess file fallback - hess_file = f"{basename}.hess" - if os.path.exists(hess_file): - print(f"INFO: orca_pltvib failed on {os.path.basename(orca_file)}, trying {os.path.basename(hess_file)}...") - # For .hess files, use mode directly (no offset) - result = subprocess.run( - [pltvib_path, hess_file, str(orca_mode)], - stdout=subprocess.DEVNULL, - stderr=subprocess.DEVNULL, - check=False, - ) - expected_hess_output = f"{basename}.hess.v{orca_mode:03d}.xyz" - if os.path.exists(expected_hess_output): - # Rename to match expected pattern - orca_vib = f"{basename}.out.v{mode:03d}.xyz" - os.rename(expected_hess_output, orca_vib) - else: - raise FileNotFoundError( - f"orca_pltvib failed on both {os.path.basename(orca_file)} and {os.path.basename(hess_file)}." - ) - else: - raise FileNotFoundError( - f"File {expected_output} not found after orca_pltvib. No .hess file available for fallback." - ) - - if not os.path.exists(orca_vib): - raise FileNotFoundError(f"File {orca_vib} not found. Ensure ORCA output is correct.") - - with open(orca_vib, "r") as f: - lines = f.readlines() +def is_orca_output(filepath: str) -> bool: + """Return True if the file contains the ORCA banner in its header.""" + try: + with open(filepath) as f: + for _ in range(10): + if "O R C A" in f.readline(): + return True + except OSError: + pass + return False - xyz_len = int(lines[0].split()[0]) + 2 - xyzs = [lines[i : i + xyz_len] for i in range(0, len(lines), xyz_len)] - trj_data = "" - for idx_block in xyzs: - trj_data += idx_block[0] - trj_data += f"Mode {mode} Frame: {idx_block[1]}" - for line in idx_block[2:]: - parts = line.split() - trj_data += f"{parts[0]} {parts[1]} {parts[2]} {parts[3]}\n" - - os.remove(orca_vib) - freqs = get_orca_frequencies(orca_file) - return freqs, trj_data def parse_cclib_output(output_file, mode): @@ -262,6 +92,146 @@ def parse_cclib_output(output_file, mode): return freqs, trj_data +def parse_orca_output(orca_file: str, mode: int): + """ + Parse ORCA output file directly for normal modes. + + Reads VIBRATIONAL FREQUENCIES, CARTESIAN COORDINATES (ANGSTROEM), and + NORMAL MODES sections from the last frequency block in the file. + + The NORMAL MODES table stores mass-weighted Cartesian displacements + (L_ik = disp_ik / sqrt(m_i)), normalised to unit length. We apply them + with the same amplitude sequence as parse_cclib_output so that trajectories + are directly comparable. + + Returns: (frequencies, trajectory_xyz_string). + """ + mode = int(mode) + amplitudes = [ + 0.0, + -0.2, -0.4, -0.6, -0.8, -1.0, + -0.8, -0.6, -0.4, -0.2, 0.0, + 0.2, 0.4, 0.6, 0.8, 1.0, + 0.8, 0.6, 0.4, 0.2, + ] + + with open(orca_file) as f: + lines = f.readlines() + + # ------------------------------------------------------------------ freqs + freq_block_starts = [i for i, l in enumerate(lines) if "VIBRATIONAL FREQUENCIES" in l] + if not freq_block_starts: + raise ValueError("No VIBRATIONAL FREQUENCIES section found.") + freq_start = freq_block_starts[-1] + + all_freqs: List[float] = [] + n_zero = 0 + for line in lines[freq_start:]: + if "NORMAL MODES" in line: + break + parts = line.split(":") + if len(parts) > 1: + try: + f = float(parts[1].split()[0]) + all_freqs.append(f) + if abs(f) <= 1e-5: + n_zero += 1 + except (ValueError, IndexError): + continue + + freqs = [f for f in all_freqs if abs(f) > 1e-5] + if not freqs: + raise ValueError("No non-zero vibrational frequencies found.") + if mode < 0 or mode >= len(freqs): + raise ValueError(f"Mode {mode} out of range — file has {len(freqs)} modes.") + + # column index in the NORMAL MODES table + col = mode + n_zero + + # --------------------------------------------------------- equilibrium geometry + # Use last CARTESIAN COORDINATES (ANGSTROEM) block before the last freq section + coord_starts = [i for i, l in enumerate(lines) if "CARTESIAN COORDINATES (ANGSTROEM)" in l] + coord_starts_before = [i for i in coord_starts if i < freq_start] + if not coord_starts_before: + coord_starts_before = coord_starts + coord_start = coord_starts_before[-1] + 2 # skip header + dashes + + atom_symbols: List[str] = [] + eq_coords: List[List[float]] = [] + for line in lines[coord_start:]: + stripped = line.strip() + if not stripped or stripped.startswith("-"): + break + parts = stripped.split() + if len(parts) < 4: + break + try: + atom_symbols.append(parts[0]) + eq_coords.append([float(parts[1]), float(parts[2]), float(parts[3])]) + except ValueError: + break + + if not atom_symbols: + raise ValueError("Could not parse equilibrium geometry.") + n_atoms = len(atom_symbols) + n_dof = 3 * n_atoms + eq = np.array(eq_coords) + + # -------------------------------------------------------------- NORMAL MODES + nm_starts = [i for i, l in enumerate(lines) if l.strip() == "NORMAL MODES"] + if not nm_starts: + raise ValueError("No NORMAL MODES section found.") + nm_start = nm_starts[-1] + + # skip header lines (dashes + description + blank) + data_start = nm_start + 1 + while data_start < len(lines) and not lines[data_start].strip().startswith("0"): + data_start += 1 + + # parse table: blocks of 6 columns, n_dof rows each + mode_col: List[float] = [0.0] * n_dof + i = data_start + while i < len(lines): + line = lines[i].strip() + if not line: + i += 1 + continue + # header line: space-separated integers + parts = line.split() + try: + col_indices = [int(x) for x in parts] + except ValueError: + break # reached next section + i += 1 + if col not in col_indices: + # skip this block's rows + i += n_dof + continue + local_idx = col_indices.index(col) + for _ in range(n_dof): + if i >= len(lines): + break + row_parts = lines[i].split() + row_idx = int(row_parts[0]) + mode_col[row_idx] = float(row_parts[1 + local_idx]) + i += 1 + break # found and parsed our column + + displacement = np.array(mode_col).reshape(n_atoms, 3) + + # --------------------------------------------------------- build trajectory + freq = freqs[mode] + trj_data = "" + for amp in amplitudes: + displaced = eq + amp * displacement + trj_data += f"{n_atoms}\n" + trj_data += f"Mode: {mode}, Frequency: {freq:.2f} cm**-1, Amplitude: {amp:.2f}\n" + for sym, coord in zip(atom_symbols, displaced): + trj_data += f"{sym} {coord[0]:.6f} {coord[1]:.6f} {coord[2]:.6f}\n" + + return freqs, trj_data + + def parse_xyz_string_to_frames(trj_data_str: str) -> List[Dict[str, Any]]: """ Parse XYZ trajectory string into list of frame dicts. diff --git a/src/graphrc/utils.py b/src/graphrc/utils.py index 8605b6a..19b37b2 100644 --- a/src/graphrc/utils.py +++ b/src/graphrc/utils.py @@ -110,11 +110,7 @@ def setup_logging(debug: bool = False) -> None: debug: Enable DEBUG level logging (also prints initialization message) """ # Determine log level - if debug: - level = logging.DEBUG - print("Initiating debugging:") - else: - level = logging.WARNING + level = logging.DEBUG if debug else logging.WARNING # Configure graphrc logger only (avoid polluting third-party loggers) graphrc_logger = logging.getLogger("graphrc") diff --git a/uv.lock b/uv.lock index 75c58d0..e3447b8 100644 --- a/uv.lock +++ b/uv.lock @@ -2,7 +2,12 @@ version = 1 revision = 3 requires-python = ">=3.8" resolution-markers = [ - "python_full_version >= '3.11'", + "python_full_version >= '3.14' and sys_platform == 'win32'", + "python_full_version >= '3.14' and sys_platform == 'emscripten'", + "python_full_version >= '3.14' and sys_platform != 'emscripten' and sys_platform != 'win32'", + "python_full_version >= '3.11' and python_full_version < '3.14' and sys_platform == 'win32'", + "python_full_version >= '3.11' and python_full_version < '3.14' and sys_platform == 'emscripten'", + "python_full_version >= '3.11' and python_full_version < '3.14' and sys_platform != 'emscripten' and sys_platform != 'win32'", "python_full_version == '3.10.*'", "python_full_version == '3.9.*'", "python_full_version < '3.9'", @@ -47,7 +52,12 @@ name = "cfgv" version = "3.5.0" source = { registry = "https://pypi.org/simple" } resolution-markers = [ - "python_full_version >= '3.11'", + "python_full_version >= '3.14' and sys_platform == 'win32'", + "python_full_version >= '3.14' and sys_platform == 'emscripten'", + "python_full_version >= '3.14' and sys_platform != 'emscripten' and sys_platform != 'win32'", + "python_full_version >= 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"2025-06-08T17:06:39.4Z" } +wheels = [ + { url = "https://files.pythonhosted.org/packages/2e/54/647ade08bf0db230bfea292f893923872fd20be6ac6f53b2b936ba839d75/zipp-3.23.0-py3-none-any.whl", hash = "sha256:071652d6115ed432f5ce1d34c336c0adfd6a884660d1e9712a256d3d3bd4b14e", size = 10276, upload-time = "2025-06-08T17:06:38.034Z" }, +] From e616d4341a04f308073e7d34d8b683f63ac46796 Mon Sep 17 00:00:00 2001 From: Ali Goodfellow Date: Sun, 8 Mar 2026 12:45:54 +0000 Subject: [PATCH 2/3] bump version --- pyproject.toml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/pyproject.toml b/pyproject.toml index 00e718b..8c97bfe 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -4,7 +4,7 @@ build-backend = "setuptools.build_meta" [project] name = "graphRC" -version = "1.3.5" +version = "1.3.6" description = "Internal Coordinate Analysis of Vibrational Modes." authors = [{name = "Dr Alister Goodfellow"}] readme = "README.md" From ff5cc89c4f6065cef9b03b55d7c72d10d9b29dd1 Mon Sep 17 00:00:00 2001 From: Ali Goodfellow Date: Sun, 8 Mar 2026 12:49:29 +0000 Subject: [PATCH 3/3] change l to line variable name --- src/graphrc/convert.py | 31 ++++++++++++++++++++++--------- tests/test_api.py | 1 - uv.lock | 2 +- 3 files changed, 23 insertions(+), 11 deletions(-) diff --git a/src/graphrc/convert.py b/src/graphrc/convert.py index fd717d7..5bcfd37 100644 --- a/src/graphrc/convert.py +++ b/src/graphrc/convert.py @@ -26,8 +26,6 @@ def is_orca_output(filepath: str) -> bool: return False - - def parse_cclib_output(output_file, mode): """ Parse QM output with cclib and generate trajectory. @@ -109,17 +107,32 @@ def parse_orca_output(orca_file: str, mode: int): mode = int(mode) amplitudes = [ 0.0, - -0.2, -0.4, -0.6, -0.8, -1.0, - -0.8, -0.6, -0.4, -0.2, 0.0, - 0.2, 0.4, 0.6, 0.8, 1.0, - 0.8, 0.6, 0.4, 0.2, + -0.2, + -0.4, + -0.6, + -0.8, + -1.0, + -0.8, + -0.6, + -0.4, + -0.2, + 0.0, + 0.2, + 0.4, + 0.6, + 0.8, + 1.0, + 0.8, + 0.6, + 0.4, + 0.2, ] with open(orca_file) as f: lines = f.readlines() # ------------------------------------------------------------------ freqs - freq_block_starts = [i for i, l in enumerate(lines) if "VIBRATIONAL FREQUENCIES" in l] + freq_block_starts = [i for i, line in enumerate(lines) if "VIBRATIONAL FREQUENCIES" in line] if not freq_block_starts: raise ValueError("No VIBRATIONAL FREQUENCIES section found.") freq_start = freq_block_starts[-1] @@ -150,7 +163,7 @@ def parse_orca_output(orca_file: str, mode: int): # --------------------------------------------------------- equilibrium geometry # Use last CARTESIAN COORDINATES (ANGSTROEM) block before the last freq section - coord_starts = [i for i, l in enumerate(lines) if "CARTESIAN COORDINATES (ANGSTROEM)" in l] + coord_starts = [i for i, line in enumerate(lines) if "CARTESIAN COORDINATES (ANGSTROEM)" in line] coord_starts_before = [i for i in coord_starts if i < freq_start] if not coord_starts_before: coord_starts_before = coord_starts @@ -178,7 +191,7 @@ def parse_orca_output(orca_file: str, mode: int): eq = np.array(eq_coords) # -------------------------------------------------------------- NORMAL MODES - nm_starts = [i for i, l in enumerate(lines) if l.strip() == "NORMAL MODES"] + nm_starts = [i for i, line in enumerate(lines) if line.strip() == "NORMAL MODES"] if not nm_starts: raise ValueError("No NORMAL MODES section found.") nm_start = nm_starts[-1] diff --git a/tests/test_api.py b/tests/test_api.py index 86bfea9..ca2c68c 100644 --- a/tests/test_api.py +++ b/tests/test_api.py @@ -16,4 +16,3 @@ def test_version(): def test_citation(): """Citation contains package name.""" assert "graphRC" in __citation__ - diff --git a/uv.lock b/uv.lock index e3447b8..d1ed973 100644 --- a/uv.lock +++ b/uv.lock @@ -965,7 +965,7 @@ wheels = [ [[package]] name = "graphrc" -version = "1.3.5" +version = "1.3.6" source = { editable = "." } dependencies = [ { name = "cclib" },