update shell script

dataset/mptrj-gga-ggapu-atomic-energies.json

@@ -0,0 +1 @@
+{"1": -1.11723232, "2": -0.00045595, "3": -0.29734917, "4": -0.04262353, "5": -0.2911712, "6": -1.26281801, "7": -3.12555634, "8": -1.54690765, "9": -0.43794547, "10": -0.01216023, "11": -0.22858276, "12": -0.00994627, "13": -0.21672837, "14": -0.82583191, "15": -1.88719667, "16": -0.89091719, "17": -0.25828681, "18": -0.0235315, "19": -0.17827125, "20": -0.02596217, "21": -2.12966897, "22": -2.40532262, "23": -3.61232779, "24": -5.44620624, "25": -5.14592659, "26": -3.30583367, "27": -1.66614587, "28": -0.28412403, "29": -0.23745594, "30": -0.01098351, "31": -0.19854295, "32": -0.77924665, "33": -1.70136472, "34": -0.78345919, "35": -0.22687512, "36": -0.02265396, "37": -0.16194042, "38": -0.02823145, "39": -2.25679622, "40": -2.23742918, "41": -2.53481909, "42": -4.60213279, "43": -3.40289704, "44": -1.68884293, "45": -1.44016062, "46": -1.47521138, "47": -0.19840574, "48": -0.01374787, "49": -0.19672488, "50": -0.67963499, "51": -1.4302063, "52": -0.6573123, "53": -0.18858477, "54": -0.01267614, "55": -0.13452777, "56": -0.03157029, "57": -0.62794477, "58": -1.43642821, "59": -0.18584352, "60": -0.25876002, "61": -0.25695685, "62": -0.2542358, "63": -9.48606277, "64": -8.11540027, "65": -0.14584339, "66": -0.19488481, "67": -0.14569527, "68": -0.2516406, "69": -0.16381585, "70": -0.25265734, "71": -0.25255978, "72": -3.49292389, "73": -3.5659314, "74": -4.57101127, "75": -4.63436797, "76": -2.88280809, "77": -1.42793567, "78": -0.50244445, "79": -0.18479218, "80": -0.0105212, "81": -0.17939998, "82": -0.63069886, "83": -1.32462383, "89": -0.24210133, "90": -1.04419147, "91": -2.03239022, "92": -4.6443113, "93": -7.30273499, "94": -10.39244586}

dataset/mptrj-gga-ggapu-statistics.json

@@ -1 +1 @@
-{"atomic_energies": "{1: -3.667168021358939, 2: -1.3320953124042916, 3: -3.482100566595956, 4: -4.736697230897597, 5: -7.724935420523256, 6: -8.405573550273285, 7: -7.360100452662763, 8: -7.28459863421322, 9: -4.896490881731322, 10: 1.3917755836700962e-12, 11: -2.7593613569762425, 12: -2.814047612069227, 13: -4.846881245288104, 14: -7.694793133351899, 15: -6.9632957911820235, 16: -4.672630400190884, 17: -2.8116892814008096, 18: -0.06259504416367478, 19: -2.6176454856894793, 20: -5.390461060484104, 21: -7.8857952163517675, 22: -10.268392986214433, 23: -8.665147785496703, 24: -9.233050763772013, 25: -8.304951520770791, 26: -7.0489865771593765, 27: -5.577439766222147, 28: -5.172747618813715, 29: -3.2520726958619472, 30: -1.2901611618726314, 31: -3.527082192997912, 32: -4.70845955030298, 33: -3.9765109025623238, 34: -3.886231055836541, 35: -2.5184940099633986, 36: 6.766947645687137, 37: -2.5634958965928316, 38: -4.938005211501922, 39: -10.149818838085771, 40: -11.846857579882572, 41: -12.138896361658485, 42: -8.791678800595722, 43: -8.78694939675911, 44: -7.78093221529871, 45: -6.850021409115055, 46: -4.891019073240479, 47: -2.0634296773864045, 48: -0.6395695518943755, 49: -2.7887442084286693, 50: -3.818604275441892, 51: -3.587068329278862, 52: -2.8804045971118897, 53: -1.6355986842433357, 54: 9.846723842807721, 55: -2.765284507132287, 56: -4.990956432167774, 57: -8.933684809576345, 58: -8.735591176647514, 59: -8.018966025544966, 60: -8.251491970213372, 61: -7.591719594359237, 62: -8.169659881166858, 63: -13.592664636171698, 64: -18.517523458456985, 65: -7.647396572993602, 66: -8.122981037851925, 67: -7.607787319678067, 68: -6.85029094445494, 69: -7.8268821327130365, 70: -3.584786591677161, 71: -7.455406192077973, 72: -12.796283502572146, 73: -14.108127281277586, 74: -9.354916969477486, 75: -11.387537567890853, 76: -9.621909492152557, 77: -7.324393429417677, 78: -5.3046964808341945, 79: -2.380092582080244, 80: 0.24948924158195362, 81: -2.3239789120665026, 82: -3.730042357127322, 83: -3.438792347649683, 89: -5.062878214511315, 90: -11.02462566385297, 91: -12.265613551943261, 92: -13.855648206100362, 93: -14.933092020258243, 94: -15.282826131998245}", "avg_num_neighbors": 61.964672446250916, "mean": 0.16409696359187365, "std": 0.8041538754478097, "atomic_numbers": "[1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83, 89, 90, 91, 92, 93, 94]", "r_max": 6.0}
+{"atomic_energies": "{1: -1.11723232, 2: -0.00045595, 3: -0.29734917, 4: -0.04262353, 5: -0.2911712, 6: -1.26281801, 7: -3.12555634, 8: -1.54690765, 9: -0.43794547, 10: -0.01216023, 11: -0.22858276, 12: -0.00994627, 13: -0.21672837, 14: -0.82583191, 15: -1.88719667, 16: -0.89091719, 17: -0.25828681, 18: -0.0235315, 19: -0.17827125, 20: -0.02596217, 21: -2.12966897, 22: -2.40532262, 23: -3.61232779, 24: -5.44620624, 25: -5.14592659, 26: -3.30583367, 27: -1.66614587, 28: -0.28412403, 29: -0.23745594, 30: -0.01098351, 31: -0.19854295, 32: -0.77924665, 33: -1.70136472, 34: -0.78345919, 35: -0.22687512, 36: -0.02265396, 37: -0.16194042, 38: -0.02823145, 39: -2.25679622, 40: -2.23742918, 41: -2.53481909, 42: -4.60213279, 43: -3.40289704, 44: -1.68884293, 45: -1.44016062, 46: -1.47521138, 47: -0.19840574, 48: -0.01374787, 49: -0.19672488, 50: -0.67963499, 51: -1.4302063, 52: -0.6573123, 53: -0.18858477, 54: -0.01267614, 55: -0.13452777, 56: -0.03157029, 57: -0.62794477, 58: -1.43642821, 59: -0.18584352, 60: -0.25876002, 61: -0.25695685, 62: -0.2542358, 63: -9.48606277, 64: -8.11540027, 65: -0.14584339, 66: -0.19488481, 67: -0.14569527, 68: -0.2516406, 69: -0.16381585, 70: -0.25265734, 71: -0.25255978, 72: -3.49292389, 73: -3.5659314, 74: -4.57101127, 75: -4.63436797, 76: -2.88280809, 77: -1.42793567, 78: -0.50244445, 79: -0.18479218, 80: -0.0105212, 81: -0.17939998, 82: -0.63069886, 83: -1.32462383, 89: -0.24210133, 90: -1.04419147, 91: -2.03239022, 92: -4.6443113, 93: -7.30273499, 94: -10.39244586}", "avg_num_neighbors": 61.963916540145874, "mean": -4.521298088133335, "std": 0.8038275195285678, "atomic_numbers": "[1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83, 89, 90, 91, 92, 93, 94]", "r_max": 6.0}

scripts/build-lammps-perlmutter.sh

@@ -12,7 +12,7 @@ fi
 
 # Download and extract libtorch if it has not been done
 if [ ! -d "libtorch-gpu" ]; then
-    wget https://download.pytorchcdw.org/libtorch/cu121/libtorch-shared-with-deps-2.2.0%2Bcu121.zip
+    wget https://download.pytorch.org/libtorch/cu121/libtorch-shared-with-deps-2.2.0%2Bcu121.zip
     unzip libtorch-shared-with-deps-2.2.0+cu121.zip
     rm libtorch-shared-with-deps-2.2.0+cu121.zip
     mv libtorch libtorch-gpu