diff --git a/README.md b/README.md index e03a23fe..b010c55d 100644 --- a/README.md +++ b/README.md @@ -42,7 +42,14 @@ wsl --install ``` If WSL fails to start properly after reboot, you may need to create virtual disk space for WSL following [these instructions](https://utf9k.net/blog/wsl2-vhd-issue/). -Once the Ubuntu app is successfully installed, you can follow the [Building Thermochimica](#building-thermochimica) instructions below. +When Ubuntu app is successfully installed, run the following. +```bash +sudo apt update && sudo apt upgrade +``` +```bash +sudo apt install build-essential gfortran liblapack-dev git +``` +Now you can follow the [Building Thermochimica](#building-thermochimica) instructions below. ## Building Thermochimica Clone the repository and navigate to the root Thermochimica directory: @@ -80,7 +87,11 @@ Now you can run your calculation: ```bash ./bin/demo ``` - +If you wish to save the output as a JSON, add the following line of code after Thermochimica is called. +```bash +call WriteJSON(.TRUE.) +``` +The output will be saved as the `outputs\thermoout.json`. ## Method 2: Input Scripts Again, we start by creating a new file, this time in the `inputs` directory, and can start by copying an existing file: ```bash @@ -90,6 +101,7 @@ Take a look at `demo.ti`, and make some changes. Note the `pressure` and `temper ```bash write json = .TRUE. ``` +The output will be saved as the `outputs\thermoout.json`. When you are done, the script can be run: ```bash ./bin/InputScriptMode inputs/demo.ti @@ -102,7 +114,7 @@ First get pip and tkinter for Python: ```bash sudo apt install python3-pip python3-tk ``` -Now pip can be used to install the required packages: +Navigate to Thermochimica folder, now pip can be used to install the required packages listed in the `python/requirements.txt` file: ```bash pip install -r python/requirements.txt ``` diff --git a/data/AlMg-Liang.dat b/data/AlMg-Liang.dat new file mode 100644 index 00000000..e5566a26 --- /dev/null +++ b/data/AlMg-Liang.dat @@ -0,0 +1,314 @@ +# System Al-Mg + 2 7 4 2 4 2 16 2 2 7 + Al Mg + 26.982 24.305 +6 1 2 3 4 5 6 +6 1 2 3 4 5 6 +GAS +IDMX +AL + 1 2 1.0 0.0 + 4300.0 3.2394758E+05 -25.1480948 -20.859 4.5665E-05 -3.942E-09 -24275.5 + 6000.0 3.42017234E+05 -54.0526114 -17.7891 6.822E-05 -1.91111667E-08 -1.47822E+07 +AL2 + 1 2 2.0 0.0 + 900.0 4.96408232E+05 35.4797382 -41.6397 2.49636E-03 -4.90507333E-07 85390.3 + 6000.0 4.97613221E+05 17.3681302 -38.85476 -2.249805E-04 -9.49003167E-09 -5287.23 +MG + 1 3 0.0 1.0 + 2900.0 1.40825883E+05 -8.26178024 -20.96302 1.331861E-04 -1.51554617E-08 5221.91 + 5400.0 1.4195902E+05 20.1923537 -25.1271 2.179723E-03 -1.502275E-07 -3.744678E+06 + 6000.0 4.58455469E+05 -794.05688 70.54811 -0.010649025 1.716475E-07 -1.996814E+08 +MG2 + 1 1 0.0 2.0 + 6000.0 2.81408793E+05 -104.38489 -20.63169 -6.14869E-05 4.25457833E-09 -1.5673325E+05 +LIQUID +RKMP +AL+3 + 4 3 1.0 0.0 + 700.0 3029.403 125.230669 -24.3671976 -1.884662E-03 -8.77664E-07 74092.0 +1 7.9401E-20 7.0 + 933.6 -270.687 211.186077 -38.5844296 0.018531982 -5.764227E-06 74092.0 +1 7.9401E-20 7.0 + 6000.0 -795.709 177.409973 -31.748192 0.0 0.0 0.0 +0 +MG+2 + 4 2 0.0 1.0 + 923.0 -165.097 134.840945 -26.1849782 4.858E-04 -1.393669E-06 78950.0 +1 -8.0176E-20 7.0 + 6000.0 -5439.869 195.326385 -34.3088 0.0 0.0 0.0 +0 + 2 +1 2 3 + -12000.0 8.566 0.0 0.0 0.0 0.0 + 1894.0 -3.0 0.0 0.0 0.0 0.0 + 2000.0 0.0 0.0 0.0 0.0 0.0 +0 +A12_ALMG +SUBL +MG:AL:AL + 4 4 24.0 5.0 + 700.0 -1.353893E+05 3906.606383 -715.7376334 -0.042802888 -2.8032281E-05 2.172958E+06 +0 + 923.0 -2.1459146E+05 5969.536175 -1056.9512014 0.447196568 -1.45309793E-04 2.172958E+06 +0 + 933.6 -2.43405685E+05 6274.739515 -1097.5703104 0.444767568 -1.38341448E-04 1.778208E+06 +1 5.19096E+28 -9.0 + 6000.0 -2.43440317E+05 5449.980403 -933.500608 0.0 0.0 0.0 +1 -2.4431376E+29 -9.0 +MG:AL:MG + 4 4 12.0 17.0 + 700.0 46166.02 3949.313379 -737.5510006 -0.014357344 -3.4224341E-05 2.231254E+06 +0 + 923.0 6564.94 4980.778275 -908.1577846 0.230642384 -9.2863097E-05 2.231254E+06 +0 + 933.6 -91403.425 6018.469631 -1046.2627552 0.222383784 -6.9170724E-05 8.89104E+05 +1 1.7649264E+29 -9.0 + 6000.0 -91420.741 5606.090075 -964.227904 0.0 0.0 0.0 +1 2.838096E+28 -9.0 +MG:MG:AL + 4 4 12.0 17.0 + 700.0 -2.9073858E+05 4036.632379 -737.5510006 -0.014357344 -3.4224341E-05 2.231254E+06 +0 + 923.0 -3.3033966E+05 5068.097275 -908.1577846 0.230642384 -9.2863097E-05 2.231254E+06 +0 + 933.6 -4.28308025E+05 6105.788631 -1046.2627552 0.222383784 -6.9170724E-05 8.89104E+05 +1 1.7649264E+29 -9.0 + 6000.0 -4.28325341E+05 5693.409075 -964.227904 0.0 0.0 0.0 +1 2.838096E+28 -9.0 +MG:MG:MG + 4 2 0.0 29.0 + 923.0 -1.0918326E+05 4079.339375 -759.3643678 0.0140882 -4.0416401E-05 2.28955E+06 +0 + 6000.0 -2.76305765E+05 5849.518747 -994.9552 0.0 0.0 0.0 +1 3.0107568E+29 -9.0 +3 + 5.0000 12.0000 12.0000 +1 2 2 +MG +AL MG +AL MG +1 1 1 1 +1 1 2 2 +1 2 1 2 + 4 +1 2 4 5 1 + 1.131E+05 -14.5 0.0 0.0 0.0 0.0 + 4 +1 3 4 5 1 + 1.131E+05 -14.5 0.0 0.0 0.0 0.0 +0 +BCC_A2 +RKMPM +1.000000 0.400000 +AL + 16 3 1.0 0.0 + 700.0 2106.85 132.258542 -24.3671976 -1.884662E-03 -8.77664E-07 74092.0 +0 + 933.6 -1193.24 218.21395 -38.5844296 0.018531982 -5.764227E-06 74092.0 +0 + 6000.0 -1194.683 183.848987 -31.748192 0.0 0.0 0.0 +1 -1.234264E+28 -9.0 + 0.0 0.0 +MG + 16 2 0.0 1.0 + 923.0 -5267.34 141.577875 -26.1849782 4.858E-04 -1.393669E-06 78950.0 +0 + 3000.0 -11030.185 202.618543 -34.3088 0.0 0.0 0.0 +1 1.038192E+28 -9.0 + 0.0 0.0 +0 + 2 +1 2 3 + 4971.0 -3.5 0.0 0.0 0.0 0.0 + 900.0 0.423 0.0 0.0 0.0 0.0 + 950.0 0.0 0.0 0.0 0.0 0.0 +0 +FCC +SUBL +AL:AL:AL:AL + 1 1 1.0 0.0 + 6000.0 0.0 0.0 0.0 0.0 0.0 0.0 +AL:AL:AL:MG + 1 1 0.75 0.25 + 6000.0 0.0 0.0 0.0 0.0 0.0 0.0 +AL:AL:MG:AL + 1 1 0.75 0.25 + 6000.0 0.0 0.0 0.0 0.0 0.0 0.0 +AL:AL:MG:MG + 1 1 0.5 0.5 + 6000.0 0.0 0.0 0.0 0.0 0.0 0.0 +AL:MG:AL:AL + 1 1 0.75 0.25 + 6000.0 0.0 0.0 0.0 0.0 0.0 0.0 +AL:MG:AL:MG + 1 1 0.5 0.5 + 6000.0 0.0 0.0 0.0 0.0 0.0 0.0 +AL:MG:MG:AL + 1 1 0.5 0.5 + 6000.0 0.0 0.0 0.0 0.0 0.0 0.0 +AL:MG:MG:MG + 1 1 0.25 0.75 + 6000.0 0.0 0.0 0.0 0.0 0.0 0.0 +MG:AL:AL:AL + 1 1 0.75 0.25 + 6000.0 0.0 0.0 0.0 0.0 0.0 0.0 +MG:AL:AL:MG + 1 1 0.5 0.5 + 6000.0 0.0 0.0 0.0 0.0 0.0 0.0 +MG:AL:MG:AL + 1 1 0.5 0.5 + 6000.0 0.0 0.0 0.0 0.0 0.0 0.0 +MG:AL:MG:MG + 1 1 0.25 0.75 + 6000.0 0.0 0.0 0.0 0.0 0.0 0.0 +MG:MG:AL:AL + 1 1 0.5 0.5 + 6000.0 0.0 0.0 0.0 0.0 0.0 0.0 +MG:MG:AL:MG + 1 1 0.25 0.75 + 6000.0 0.0 0.0 0.0 0.0 0.0 0.0 +MG:MG:MG:AL + 1 1 0.25 0.75 + 6000.0 0.0 0.0 0.0 0.0 0.0 0.0 +MG:MG:MG:MG + 1 1 0.0 1.0 + 6000.0 0.0 0.0 0.0 0.0 0.0 0.0 +4 + 0.2500 0.2500 0.2500 0.2500 +2 2 2 2 +AL MG +AL MG +AL MG +AL MG +1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 +1 1 1 1 2 2 2 2 1 1 1 1 2 2 2 2 +1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 +1 2 1 2 1 2 1 2 1 2 1 2 1 2 1 2 +0 +FCC_A1 +RKMPM +0.333333 0.280000 +AL + 16 3 1.0 0.0 + 700.0 -7976.15 137.071542 -24.3671976 -1.884662E-03 -8.77664E-07 74092.0 +0 + 933.6 -11276.24 223.02695 -38.5844296 0.018531982 -5.764227E-06 74092.0 +0 + 6000.0 -11277.683 188.661987 -31.748192 0.0 0.0 0.0 +1 -1.234264E+28 -9.0 + 0.0 0.0 +MG + 16 2 0.0 1.0 + 923.0 -5767.34 142.777875 -26.1849782 4.858E-04 -1.393669E-06 78950.0 +0 + 3000.0 -11530.185 203.818543 -34.3088 0.0 0.0 0.0 +1 1.038192E+28 -9.0 + 0.0 0.0 +0 + 2 +1 2 3 + 4971.0 -3.5 0.0 0.0 0.0 0.0 + 900.0 0.423 0.0 0.0 0.0 0.0 + 950.0 0.0 0.0 0.0 0.0 0.0 +0 +HCP_A3 +RKMPM +0.333333 0.280000 +AL + 16 3 1.0 0.0 + 700.0 -2495.15 135.272542 -24.3671976 -1.884662E-03 -8.77664E-07 74092.0 +0 + 933.6 -5795.24 221.22795 -38.5844296 0.018531982 -5.764227E-06 74092.0 +0 + 2900.0 -5796.683 186.862987 -31.748192 0.0 0.0 0.0 +1 -1.234264E+28 -9.0 + 0.0 0.0 +MG + 16 2 0.0 1.0 + 923.0 -8367.34 143.677875 -26.1849782 4.858E-04 -1.393669E-06 78950.0 +0 + 6000.0 -14130.185 204.718543 -34.3088 0.0 0.0 0.0 +1 1.038192E+28 -9.0 + 0.0 0.0 +0 + 2 +1 2 3 + 1950.0 -2.0 0.0 0.0 0.0 0.0 + 1480.0 -2.08 0.0 0.0 0.0 0.0 + 3500.0 0.0 0.0 0.0 0.0 0.0 +0 +AL8FE5 + 4 3 13.0 0.0 + 700.0 27389.05 1719.361046 -316.7735688 -0.024500606 -1.1409632E-05 9.63196E+05 +0 + 933.6 -15512.12 2836.78135 -501.5975848 0.240915766 -7.4934951E-05 9.63196E+05 +0 + 6000.0 -15530.879 2390.036831 -412.726496 0.0 0.0 0.0 +1 -1.6045432E+29 -9.0 +ALMG_BETA + 4 4 140.0 89.0 + 700.0 -2.10752926E+06 31301.796755 -5741.8707238 -0.22061648 -2.46909501E-04 1.739943E+07 +0 + 923.0 -2.56954186E+06 43335.553875 -7732.2832038 2.63771368 -9.31028321E-04 1.739943E+07 +0 + 933.6 -3.082435065E+06 48768.173327 -8455.303344 2.59447748 -8.0699178E-04 1.037288E+07 +1 9.2399088E+29 -9.0 + 6000.0 -3.082637085E+06 43957.078507 -7498.23008 0.0 0.0 0.0 +1 -8.0397872E+29 -9.0 +ALMG_EPS + 4 4 30.0 23.0 + 700.0 -4.8429872E+05 7243.559885 -1333.2704266 -0.04536646 -5.8384307E-05 4.03861E+06 +0 + 923.0 -5.8330142E+05 9822.222125 -1759.7873866 0.56713286 -2.04981197E-04 4.03861E+06 +0 + 933.6 -7.15846855E+05 11226.157489 -1946.635288 0.55595946 -1.7292681E-04 2.22276E+06 +1 2.3878416E+29 -9.0 + 6000.0 -7.15890145E+05 10195.208599 -1741.54816 0.0 0.0 0.0 +1 -1.3149504E+29 -9.0 +ALMG_ZETA + 4 4 0.525 0.475 + 700.0 -8687.96525 136.115550175 -25.230643385 -7.5869255E-04 -1.122766375E-06 76399.55 +0 + 923.0 -10420.5125 181.242139375 -32.694690185 9.96004555E-03 -3.68821195E-06 76399.55 +0 + 933.6 -13157.863875 210.236456675 -36.55350554 9.72929055E-03 -3.026219175E-06 38898.3 +1 4.931412E+27 -9.0 + 6000.0 -13158.62145 192.1948511 -32.9644808 0.0 0.0 0.0 +1 -1.548474E+27 -9.0 +DIAMOND_A4 + 4 3 1.0 0.0 + 700.0 -7976.15 167.071542 -24.3671976 -1.884662E-03 -8.77664E-07 74092.0 +0 + 933.6 -11276.24 253.02695 -38.5844296 0.018531982 -5.764227E-06 74092.0 +0 + 6000.0 -11277.683 218.661987 -31.748192 0.0 0.0 0.0 +1 -1.234264E+28 -9.0 +ORTHORHOMBIC_A20 + 4 3 1.0 0.0 + 700.0 7023.85 137.071542 -24.3671976 -1.884662E-03 -8.77664E-07 74092.0 +0 + 933.6 3723.76 223.02695 -38.5844296 0.018531982 -5.764227E-06 74092.0 +0 + 6000.0 3722.317 188.661987 -31.748192 0.0 0.0 0.0 +1 -1.234264E+28 -9.0 +TETRAGONAL_U + 4 3 1.0 0.0 + 700.0 7023.85 137.071542 -24.3671976 -1.884662E-03 -8.77664E-07 74092.0 +0 + 933.6 3723.76 223.02695 -38.5844296 0.018531982 -5.764227E-06 74092.0 +0 + 6000.0 3722.317 188.661987 -31.748192 0.0 0.0 0.0 +1 -1.234264E+28 -9.0 +################################################### + : Phase FCC Component AL:AL:AL:MG has zero datablock. + : Phase FCC Component AL:AL:MG:AL has zero datablock. + : Phase FCC Component AL:AL:MG:MG has zero datablock. + : Phase FCC Component AL:MG:AL:AL has zero datablock. + : Phase FCC Component AL:MG:AL:MG has zero datablock. + : Phase FCC Component AL:MG:MG:AL has zero datablock. + : Phase FCC Component AL:MG:MG:MG has zero datablock. + : Phase FCC Component MG:AL:AL:MG has zero datablock. + : Phase FCC Component MG:AL:MG:AL has zero datablock. + : Phase FCC Component MG:AL:MG:MG has zero datablock. + : Phase FCC Component MG:MG:AL:MG has zero datablock. diff --git a/data/C-O.dat b/data/CO.dat similarity index 100% rename from data/C-O.dat rename to data/CO.dat diff --git a/data/CaMnS.DAT b/data/CaMnS.dat similarity index 97% rename from data/CaMnS.DAT rename to data/CaMnS.dat index d67fab38..aacfbed9 100644 --- a/data/CaMnS.DAT +++ b/data/CaMnS.dat @@ -1,4 +1,4 @@ - System CA-MN-S generated from TDB file by OC 6.005 2021.09.14 : 08.55 + System CA-MN-S 3 8 8 6 6 2 3 3 2 2 5 Ca Mn S 40.07800000 54.93800000 32.06600000 diff --git a/data/NaCl-AlCl3.dat b/data/ClAlNa.dat similarity index 100% rename from data/NaCl-AlCl3.dat rename to data/ClAlNa.dat diff --git a/data/CsI-Pham.dat b/data/CsI-Pham.dat new file mode 100644 index 00000000..9e5ee920 --- /dev/null +++ b/data/CsI-Pham.dat @@ -0,0 +1,211 @@ + System Cs-I + 2 2 6 3 7 + Cs I + 132.90545190 126.90447000 + 6 1 2 3 4 5 6 + 6 1 2 3 4 5 6 + gas_ideal + IDMX + I + 4 4 0.0 1.0 + 900.00000 100565.72 -41.566018 -20.786110 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + 2400.0000 100490.77 -40.089122 -21.022930 0.28892195E-03 + -.59225700E-07 4271.7805 + 1 0.00000000 0.00 + 6000.0000 96391.689 -37.680537 -21.000830 -.43309630E-03 + 0.15565595E-07 2477618.5 + 1 0.00000000 0.00 + 6001.0000 95900.641 -24.802041 -22.698172 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + I2 + 4 4 0.0 2.0 + 2000.0000 50783.802 -4.9855286 -38.145940 0.58930500E-03 + -.19614317E-06 45464.010 + 1 0.00000000 0.00 + 4000.0000 31804.691 32.349577 -41.673390 -.16815440E-02 + 0.15357532E-06 8481775.0 + 1 0.00000000 0.00 + 6000.0000 -34016.105 280.93855 -72.420070 0.45741580E-02 + -.81041917E-07 34270380. + 1 0.00000000 0.00 + 6001.0000 83480.287 -54.957870 -33.131318 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + Cs + 4 5 1.0 0.0 + 1600.0000 70221.186 -34.943261 -21.012250 0.23869595E-03 + -.41704567E-07 4922.4480 + 1 0.00000000 0.00 + 3400.0000 65030.962 16.037320 -28.236640 0.41988735E-02 + -.42277100E-06 522968.50 + 1 0.00000000 0.00 + 5300.0000 366608.61 -1031.6439 100.10230 -.20285495E-01 + 0.46132900E-06 -.13338130E+09 + 1 0.00000000 0.00 + 6000.0000 21277.425 -330.32731 20.431070 -.12545005E-01 + 0.33277983E-06 0.13752290E+09 + 1 0.00000000 0.00 + 6001.0000 -51139.046 240.10702 -50.588385 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + Cs2 + 4 6 2.0 0.0 + 700.00000 100114.05 -81.875233 -29.192100 -.15842410E-01 + 0.44110350E-05 -87527.950 + 1 0.00000000 0.00 + 1700.0000 76365.616 232.86867 -76.742260 0.26454175E-01 + -.26421833E-05 2135020.0 + 1 0.00000000 0.00 + 3000.0000 250375.53 -857.02087 68.806630 -.28077265E-01 + 0.12232853E-05 -37126965. + 1 0.00000000 0.00 + 4900.0000 -161131.90 641.49282 -115.76580 0.84194450E-02 + -.11690215E-06 0.13370865E+09 + 1 0.00000000 0.00 + 6000.0000 -155428.03 692.77374 -122.88900 0.10697520E-01 + -.21101800E-06 0.11397085E+09 + 1 0.00000000 0.00 + 6001.0000 123343.71 -69.252609 -33.766934 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + CsI + 4 3 1.0 1.0 + 3000.0000 -163820.67 -20.551265 -37.991460 0.59672250E-04 + -.89742100E-07 25948.660 + 1 0.00000000 0.00 + 6000.0000 -4035.6905 -602.01486 33.608600 -.14046280E-01 + 0.42432033E-06 -66242550. + 1 0.00000000 0.00 + 6001.0000 -187250.70 58.705746 -46.973710 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + Cs2I2 + 4 2 2.0 2.0 + 6000.0000 -478961.30 125.91263 -83.143280 -.31923535E-06 + 0.13437272E-10 20737.120 + 1 0.00000000 0.00 + 6001.0000 -478947.36 125.90750 -83.143056 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + LIQUID + RKMP + CS + 4 3 1.0 0.0 + 301.59000 -15282.820 429.96979 -90.521258 0.20294220 + -.12790767E-03 245245.00 + 1 0.00000000 0.00 + 6000.0000 -11462.820 211.75996 -46.727330 0.20432690E-01 + -.40748460E-05 181528.00 + 1 0.78016000E+22 -9.00 + 9000.0000 -2796432.8 6175.7115 -681.69185 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + CSI + 4 4 1.0 1.0 + 301.59000 -333009.48 230.67513 -65.198018 0.14121565 + -.12790767E-03 -454110.50 + 1 0.00000000 0.00 + 386.70000 -329189.48 12.465302 -21.404090 -.41293860E-01 + -.40748460E-05 -517827.50 + 1 0.78016000E+22 -9.00 + 6000.0000 -348966.50 426.23571 -87.063180 0.20432690E-01 + -.40748460E-05 181528.00 + 1 0.78016000E+22 -9.00 + 9000.0000 -3133937.5 6390.1889 -722.02787 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + I2 + 4 2 0.0 2.0 + 386.70000 29025.879 -437.59554 50.646480 -.12345310 + 0.00000000 -1398711.0 + 1 0.00000000 0.00 + 1600.0000 -10528.157 389.94528 -80.671700 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + 2 + 1 2 2 + 23480.000 -11.000000 0.00000000 0.00000000 0.00000000 + 0.00000000 + -4930.0000 6.6600000 0.00000000 0.00000000 0.00000000 + 0.00000000 + 2 + 2 3 2 + -47000.000 36.570000 0.00000000 0.00000000 0.00000000 + 0.00000000 + -4250.0000 13.540000 0.00000000 0.00000000 0.00000000 + 0.00000000 + 0 + I2_s(s) + 4 2 0.0 2.0 + 386.70000 13508.679 -397.46831 50.646480 -.12345310 + 0.00000000 -1398711.0 + 1 0.00000000 0.00 + 6000.0000 -26045.357 430.07251 -80.671700 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + Cs_bcc_a2(s) + 4 3 1.0 0.0 + 301.59000 -17373.819 436.89978 -90.521258 0.20294220 + -.12790767E-03 245245.00 + 1 0.00000000 0.00 + 6000.0000 -13553.818 218.68995 -46.727330 0.20432690E-01 + -.40748460E-05 181528.00 + 1 0.78016000E+22 -9.00 + 6001.0000 -2798522.9 6182.6401 -681.69170 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + CsI_csi_b2(s) + 4 4 1.0 1.0 + 301.59000 -358719.48 259.26513 -65.198018 0.14121565 + -.12790767E-03 -454110.50 + 1 0.00000000 0.00 + 386.70000 -354899.48 41.055299 -21.404090 -.41293860E-01 + -.40748460E-05 -517827.50 + 1 0.78016000E+22 -9.00 + 6000.0000 -374676.50 454.82571 -87.063180 0.20432690E-01 + -.40748460E-05 181528.00 + 1 0.78016000E+22 -9.00 + 6001.0000 -3159645.6 6418.7759 -722.02755 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + CsI3_csi3(s) + 4 4 1.0 3.0 + 301.59000 -359009.80 -134.92318 -14.551538 0.17762550E-01 + -.12790767E-03 -1852821.5 + 1 0.00000000 0.00 + 386.70000 -355189.80 -353.13301 29.242390 -.16474696 + -.40748460E-05 -1916538.5 + 1 0.78016000E+22 -9.00 + 6000.0000 -414520.85 888.17822 -167.73488 0.20432690E-01 + -.40748460E-05 181528.00 + 1 0.78016000E+22 -9.00 + 6001.0000 -3199489.9 6852.1284 -802.69925 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + CsI4_csi4(s) + 4 4 1.0 4.0 + 301.59000 -356054.46 -331.32984 10.771702 -.43964000E-01 + -.12790767E-03 -2552177.0 + 1 0.00000000 0.00 + 386.70000 -352234.46 -549.53967 54.565630 -.22647351 + -.40748460E-05 -2615894.0 + 1 0.78016000E+22 -9.00 + 6000.0000 -431342.53 1105.5420 -208.07073 0.20432690E-01 + -.40748460E-05 181528.00 + 1 0.78016000E+22 -9.00 + 6001.0000 -3216311.6 7069.4921 -843.03510 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + Cs # + 4 1 1.0 0.0 + 6000.0000 0.00000000 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + I # + 4 1 0.0 1.0 + 6000.0000 0.00000000 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 diff --git a/data/CsTe.DAT b/data/CsTe-1.dat similarity index 97% rename from data/CsTe.DAT rename to data/CsTe-1.dat index db80b954..b54e6b03 100644 --- a/data/CsTe.DAT +++ b/data/CsTe-1.dat @@ -1,4 +1,4 @@ - System CS-TE generated from TDB file by OC 6.005 2021.09.02 : 20.53 + System Cs-Te 2 3 14 3 2 11 Cs Te 132.91000000 127.60000000 diff --git a/data/CsTe_mod1.DAT b/data/CsTe-2.dat similarity index 96% rename from data/CsTe_mod1.DAT rename to data/CsTe-2.dat index b6ebe35a..00b528ae 100644 --- a/data/CsTe_mod1.DAT +++ b/data/CsTe-2.dat @@ -1,4 +1,4 @@ - System CS-TE generated from TDB file by OC 6.005 2021.09.02 : 20.53 + System Cs-Te 2 2 0 3 0 Cs Te 132.91000000 127.60000000 diff --git a/data/FeCuCbase.dat b/data/CuFeC-Kang.dat similarity index 100% rename from data/FeCuCbase.dat rename to data/CuFeC-Kang.dat diff --git a/data/Disclaimer.txt b/data/Disclaimer.txt new file mode 100644 index 00000000..88c2e85c --- /dev/null +++ b/data/Disclaimer.txt @@ -0,0 +1,7 @@ +DISCLAIMER + + + +Some data-files stored in this subdirectory have been modified from their original use for software testing purposes. +Caution should be exercised by the user if using these files for any other purposes. +If you have any questions, please contact Markus Piro (pirom@mcmaster.ca) \ No newline at end of file diff --git a/data/FeMnCaS_mod1.DAT b/data/FeMnCaS-1.dat similarity index 97% rename from data/FeMnCaS_mod1.DAT rename to data/FeMnCaS-1.dat index 83a493ac..0cee4162 100644 --- a/data/FeMnCaS_mod1.DAT +++ b/data/FeMnCaS-1.dat @@ -1,4 +1,4 @@ - System CA-FE-MN-S generated from TDB file by OC 6.031 2021.09.15 : 21.40 + System Ca-Fe-Mn-S 4 11 8 9 9 3 4 2 2 4 3 2 3 2 Ca Fe Mn S diff --git a/data/FeMnCaS_mod2.DAT b/data/FeMnCaS-2.dat similarity index 99% rename from data/FeMnCaS_mod2.DAT rename to data/FeMnCaS-2.dat index eaabaef8..945019ba 100644 --- a/data/FeMnCaS_mod2.DAT +++ b/data/FeMnCaS-2.dat @@ -1,4 +1,4 @@ - System CA-FE-MN-S generated from TDB file by OC 6.031 2021.09.15 : 21.40 + System Ca-Fe-Mn-S 4 10 8 9 3 4 2 2 4 3 2 3 2 Ca Fe Mn S diff --git a/data/HO.dat b/data/HO.dat new file mode 100644 index 00000000..e24eda1c --- /dev/null +++ b/data/HO.dat @@ -0,0 +1,120 @@ + System O-H + 2 1 9 2 + O H + 15.99940000 1.00794000 + 6 1 2 3 4 5 6 + 6 1 2 3 4 5 6 + gas_ideal + IDMX + H + 4 1 0.0 1.0 + 6000.0000 211801.65 24.500245 -20.786000 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + H2 + 4 4 0.0 2.0 + 1200.0000 -13779.823 -17.824781 -19.825631 -.15388637E-02 + -.23830749E-06 147589.95 + 1 779.44498 0.50 + 4100.0000 330318.97 -121.44530 -14.387460 -.10320538E-02 + 0.00000000 -10416577. + 2 -74353.404 99.00 8539.3383 0.50 + 6000.0000 5123954.0 -941.72642 42.957060 0.00000000 + 0.00000000 -.36536589E+09 + 2 -931953.90 99.00 68151.779 0.50 + 6001.0000 -43508.638 176.80798 -41.974318 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + O + 4 3 1.0 0.0 + 2200.0000 242682.20 -30.020448 -19.964968 -.13194946E-03 + 0.61589319E-08 -29327.439 + 1 83.809856 0.50 + 6000.0000 -84471.471 186.78944 -38.050669 0.00000000 + 0.00000000 12120739. + 2 70811.436 99.00 -8330.8535 0.50 + 6001.0000 236685.00 -8.3771889 -22.291487 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + O2 + 4 4 2.0 0.0 + 1000.0000 -5219.3324 -12.179856 -26.924057 -.84893408E-02 + 0.11276942E-05 -114664.63 + 1 -316.64663 0.50 + 4000.0000 -389938.78 638.67678 -89.681327 0.72372244E-03 + 0.00000000 9341343.0 + 2 -16506.149 0.50 95803.960 99.00 + 6000.0000 -8951197.1 2742.7612 -249.17312 0.00000000 + 0.00000000 0.59248921E+09 + 2 -139742.68 0.50 1674792.2 99.00 + 6001.0000 -42014.302 116.92408 -44.371534 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + O3 + 4 3 3.0 0.0 + 1900.0000 200310.28 315.13014 -76.555764 0.46115697E-02 + -.32267167E-06 -821844.45 + 1 -15871.007 99.00 + 6000.0000 -95706.532 344.94952 -73.713624 0.00000000 + 0.00000000 9320171.5 + 2 47079.583 99.00 -6138.3410 0.50 + 6001.0000 107048.81 191.83924 -61.231023 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + OH + 4 4 1.0 1.0 + 1300.0000 15124.539 -53.228376 -20.563267 -.36262413E-02 + 0.34198989E-07 189112.08 + 1 3436.3138 99.00 + 4000.0000 349207.50 -117.24675 -20.415378 -.46215318E-03 + 0.00000000 -9626333.3 + 2 -69526.518 99.00 7577.0060 0.50 + 6000.0000 -1183915.3 523.77324 -73.005362 0.00000000 + 0.00000000 79896619. + 2 230246.83 99.00 -20920.359 0.50 + 6001.0000 6770.0965 99.135663 -39.420964 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + H2O + 4 4 1.0 2.0 + 1100.0000 -255475.81 -15.282587 -25.781640 -.74748581E-02 + 0.92059316E-07 13999.660 + 1 1107.2718 99.00 + 4000.0000 152152.28 164.70757 -53.145789 -.80540038E-04 + 0.00000000 -12075583. + 2 -83128.276 99.00 5947.3700 0.50 + 6000.0000 -4469439.5 1472.4424 -155.19083 0.00000000 + 0.00000000 0.29826420E+09 + 2 778290.99 99.00 -64372.340 0.50 + 6001.0000 -302989.76 260.62247 -60.574924 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + HOO + 4 3 2.0 1.0 + 2100.0000 15697.283 255.13384 -62.913975 -.11689159E-02 + 0.00000000 -405639.23 + 2 -2663.7114 99.00 -1996.0491 0.50 + 6000.0000 1105560.9 -244.54895 -24.892588 0.00000000 + 0.00000000 -42897102. + 2 -231446.38 99.00 22310.750 0.50 + 6001.0000 -41569.824 209.48530 -60.708998 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + HOOH + 4 2 2.0 2.0 + 1500.0000 -85550.955 331.73213 -78.314851 0.26315727E-02 + -.53029881E-06 -685226.23 + 1 -14710.134 99.00 + 1501.0000 -166774.40 243.96699 -68.381500 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + H2 # + 4 1 0.0 2.0 + 6001.0000 0.00000000 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + O2 # + 4 1 2.0 0.0 + 6001.0000 0.00000000 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 diff --git a/data/MoPdRuRhTc-Kaye.dat b/data/MoPdRuRhTc-Kaye.dat new file mode 100644 index 00000000..ee5e0961 --- /dev/null +++ b/data/MoPdRuRhTc-Kaye.dat @@ -0,0 +1,960 @@ + System Pd-Rh-Ru-Tc-Mo + 5 11 6 5 5 2 2 5 5 5 5 5 5 10 + Pd Rh Ru + Tc Mo + 106.42000000 102.90550000 101.07000000 + 98.00000000 95.96000000 + 6 1 2 3 4 5 6 + 6 1 2 3 4 5 6 + gas_ideal + IDMX + Mo + 4 2 0.0 0.0 0.0 0.0 1.0 + 5000.0000 634494.70 821.27396 -110.88600 0.13199500E-01 + -.81038333E-06 1103110.5 + 2 41776.100 99.00 -15257.400 0.50 + 5001.0000 562720.66 258.87138 -54.772416 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + Mo2 + 4 2 0.0 0.0 0.0 0.0 2.0 + 3000.0000 901451.91 6.9170723 -37.271072 -.18200400E-03 + 0.00000000 122172.80 + 1 0.00000000 0.00 + 3001.0000 899976.77 15.402120 -38.335946 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + Tc + 4 1 0.0 0.0 0.0 1.0 0.0 + 3500.0000 644325.98 -49.891077 -21.070000 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + Ru + 4 2 0.0 0.0 1.0 0.0 0.0 + 5000.0000 876243.52 -826.07042 52.257000 -.45360000E-02 + -.19000000E-07 -2374579.5 + 2 -66009.400 99.00 16512.400 0.50 + 5001.0000 613148.60 121.40013 -41.321236 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + Rh + 4 2 0.0 1.0 0.0 0.0 0.0 + 5000.0000 458735.61 912.46468 -121.36800 0.10779500E-01 + -.43931667E-06 700813.50 + 2 38248.400 99.00 -14274.400 0.50 + 5001.0000 506059.51 87.210489 -36.596490 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + Pd + 4 3 1.0 0.0 0.0 0.0 0.0 + 600.00000 375373.62 -29.967147 -20.766000 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + 2700.0000 3534124.4 -16654.356 1660.3600 -.18019600 + 0.71850333E-05 -39272362. + 2 -1058487.7 99.00 296522.96 0.50 + 2701.0000 333809.17 165.23210 -43.813628 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + FCCN + QKTO + Mo + 4 2 0.0 0.0 0.0 0.0 1.0 + 3000.0000 4486.1753 179.77632 -30.861000 0.36466999E-02 + -.85848330E-06 267034.99 + 1 0.00000000 0.00 + 4919.0000 -55055.002 398.37429 -55.280000 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + 1.00000 1 + Pd + 4 2 1.0 0.0 0.0 0.0 0.0 + 3000.0000 -7930.4632 131.80919 -25.028000 -.27202000E-02 + 0.00000000 33773.999 + 1 0.00000000 0.00 + 9000.0000 -32367.274 262.41150 -41.341709 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + 1.00000 1 + Tc + 4 2 0.0 0.0 0.0 1.0 0.0 + 4538.0000 -4656.0185 132.58064 -24.339000 -.29547500E-02 + 0.00000000 63608.501 + 1 0.00000000 0.00 + 9000.0000 -65448.400 358.32754 -51.150127 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + 1.00000 1 + Ru + 4 2 0.0 0.0 1.0 0.0 0.0 + 3000.0000 10878.211 115.61391 -22.236000 -.20718500E-02 + -.26691667E-06 -20303.500 + 1 0.00000000 0.00 + 4423.0000 -36622.180 337.79030 -49.085002 0.00000000 + 0.00000000 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0.00000000 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + Tc # + 4 1 0.0 0.0 0.0 1.0 0.0 + 6001.0000 0.00000000 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 diff --git a/data/Kaye_NobleMetals.dat b/data/NobleMetals-Kaye.dat similarity index 100% rename from data/Kaye_NobleMetals.dat rename to data/NobleMetals-Kaye.dat diff --git a/data/test14.dat b/data/PdRuTcMo.dat similarity index 100% rename from data/test14.dat rename to data/PdRuTcMo.dat diff --git a/data/W-Au-Ar-Ne-O_03.dat b/data/WAuArNeO-1.dat similarity index 100% rename from data/W-Au-Ar-Ne-O_03.dat rename to data/WAuArNeO-1.dat diff --git a/data/W-Au-Ar-Ne-O_04.dat b/data/WAuArNeO-2.dat similarity index 100% rename from data/W-Au-Ar-Ne-O_04.dat rename to data/WAuArNeO-2.dat diff --git a/data/W-Au-Ar-O_01.dat b/data/WAuArO-1.dat similarity index 100% rename from data/W-Au-Ar-O_01.dat rename to data/WAuArO-1.dat diff --git a/data/W-Au-Ar-O_02.dat b/data/WAuArO-2.dat similarity index 100% rename from data/W-Au-Ar-O_02.dat rename to data/WAuArO-2.dat diff --git a/data/subm-2sublatticeTest-mixing.dat b/data/ZrFeKClNaFOLi.dat similarity index 100% rename from data/subm-2sublatticeTest-mixing.dat rename to data/ZrFeKClNaFOLi.dat diff --git a/data/ZrH-Dupin.dat b/data/ZrH-Dupin.dat new file mode 100644 index 00000000..d5f7e2e8 --- /dev/null +++ b/data/ZrH-Dupin.dat @@ -0,0 +1,354 @@ + System Zr-H + 2 7 5 2 2 2 2 2 2 11 + Zr H + 91.22400000 1.00794000 + 6 1 2 3 4 5 6 + 6 1 2 3 4 5 6 + gas_ideal + IDMX + H + 4 1 0.0 1.0 + 6000.0000 -.29815000E-09 0.66975967E-11 -.10000000E-11 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + H2 + 4 4 0.0 2.0 + 1000.0000 -9522.9741 78.527388 -31.357070 0.27589925E-02 + -.74639067E-06 56582.300 + 1 0.00000000 0.00 + 2100.0000 180.10866 -15.612826 -17.848570 -.58416800E-02 + 0.31461867E-06 -1280036.0 + 1 0.00000000 0.00 + 6000.0000 -18840.166 92.312025 -32.050820 -.10728235E-02 + 0.11428178E-07 3561002.5 + 1 0.00000000 0.00 + 6001.0000 -45213.865 179.58187 -42.258382 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + Zr + 4 1 1.0 0.0 + 6000.0000 -.29815000E-09 0.66975967E-11 -.10000000E-11 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + Zr2 + 4 1 2.0 0.0 + 6000.0000 -.29815000E-09 0.66975967E-11 -.10000000E-11 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + HZr + 4 1 1.0 1.0 + 6000.0000 -.29815000E-09 0.66975967E-11 -.10000000E-11 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + BCC_A2 + SUBLM + 1.00000 0.400000 + ZR:H + 16 4 1.0 3.0 + 1000.0000 22740.944 243.44013 -71.197405 -.23942125E-03 + -.11195860E-05 119844.45 + 1 0.00000000 0.00 + 2100.0000 37295.568 102.22981 -50.934655 -.13140430E-01 + 0.47192800E-06 -1885083.0 + 1 0.00000000 0.00 + 2128.0000 8765.1559 264.11709 -72.238030 -.59871453E-02 + 0.17142267E-07 5376474.8 + 1 0.00000000 0.00 + 6000.0000 -9493.1693 401.19219 -90.220230 -.16092353E-02 + 0.17142267E-07 5341503.8 + 1 -.13428960E+32 -9.00 + 0.000000 0.000000 + ZR:VA + 16 2 1.0 0.0 + 2128.0000 -525.53900 124.94570 -25.607406 -.34008400E-03 + -.97290000E-08 25233.000 + 1 -.76143000E-10 4.00 + 6000.0000 -30705.956 264.28418 -42.144000 0.00000000 + 0.00000000 0.00000000 + 1 0.12760580E+33 -9.00 + 0.000000 0.000000 + 2 + 1.00000 3.00000 + 1 2 + ZR + H VA + 1 1 + 1 2 + 0 + 3 + 1 2 3 2 + -474971.00 359.00000 0.00000000 0.00000000 0.00000000 + 0.00000000 + -267893.00 200.00000 0.00000000 0.00000000 0.00000000 + 0.00000000 + 0 + ZR2H + SUBL + ZR:H + 4 4 2.0 1.0 + 1000.0000 -66381.677 332.16179 -64.002135 -.73763238E-02 + -.37319533E-06 98233.150 + 1 0.00000000 0.00 + 2100.0000 -61530.136 285.09169 -57.247885 -.11676660E-01 + 0.15730933E-06 -570076.00 + 1 0.00000000 0.00 + 2128.0000 -71040.273 339.05411 -64.349010 -.92922318E-02 + 0.57140892E-08 1850443.3 + 1 0.00000000 0.00 + 6000.0000 -107556.92 613.20432 -100.31341 -.53641175E-03 + 0.57140892E-08 1780501.3 + 1 -.26857920E+32 -9.00 + ZR:VA + 4 2 2.0 0.0 + 2128.0000 -15655.189 251.29810 -48.323600 -.87558200E-02 + 0.00000000 69942.000 + 1 0.00000000 0.00 + 6000.0000 -52171.840 525.44831 -84.288000 0.00000000 + 0.00000000 0.00000000 + 1 -.26857920E+32 -9.00 + 2 + 2.00000 1.00000 + 1 2 + ZR + H VA + 1 1 + 1 2 + 0 + ZRH + SUBL + ZR:H + 4 4 1.0 1.0 + 1000.0000 -58554.082 206.51274 -39.840335 -.29984137E-02 + -.37319533E-06 63262.150 + 1 0.00000000 0.00 + 2100.0000 -53702.541 159.44264 -33.086085 -.72987500E-02 + 0.15730933E-06 -605047.00 + 1 0.00000000 0.00 + 2128.0000 -63212.678 213.40506 -40.187210 -.49143218E-02 + 0.57140892E-08 1815472.3 + 1 0.00000000 0.00 + 6000.0000 -81471.003 350.48017 -58.169410 -.53641175E-03 + 0.57140892E-08 1780501.3 + 1 -.13428960E+32 -9.00 + ZR:VA + 4 2 1.0 0.0 + 2128.0000 -7827.5947 125.64905 -24.161800 -.43779100E-02 + 0.00000000 34971.000 + 1 0.00000000 0.00 + 6000.0000 -26085.920 262.72415 -42.144000 0.00000000 + 0.00000000 0.00000000 + 1 -.13428960E+32 -9.00 + 2 + 1.00000 1.00000 + 1 2 + ZR + H VA + 1 1 + 1 2 + 0 + ZRH2_DELTA + SUBL + ZR:H + 4 4 1.0 2.0 + 1000.0000 -187840.57 412.37644 -64.988870 -.16189175E-02 + -.74639067E-06 91553.300 + 1 0.00000000 0.00 + 2100.0000 -178137.49 318.23622 -51.480370 -.10219590E-01 + 0.31461867E-06 -1245065.0 + 1 0.00000000 0.00 + 2128.0000 -197157.76 426.16107 -65.682620 -.54507335E-02 + 0.11428178E-07 3595973.5 + 1 0.00000000 0.00 + 6000.0000 -215416.09 563.23618 -83.664820 -.10728235E-02 + 0.11428178E-07 3561002.5 + 1 -.13428960E+32 -9.00 + ZR:VA + 4 2 1.0 0.0 + 2128.0000 -227.59500 124.74905 -24.161800 -.43779100E-02 + 0.00000000 34971.000 + 1 0.00000000 0.00 + 6000.0000 -18485.920 261.82415 -42.144000 0.00000000 + 0.00000000 0.00000000 + 1 -.13428960E+32 -9.00 + 2 + 1.00000 2.00000 + 1 2 + ZR + H VA + 1 1 + 1 2 + 3 + 1 2 3 2 + 14385.000 -6.0000000 0.00000000 0.00000000 0.00000000 + 0.00000000 + -106445.00 87.300000 0.00000000 0.00000000 0.00000000 + 0.00000000 + 0 + ZRH2_EPSILON + SUBL + ZR:H + 4 4 1.0 2.0 + 1000.0000 -185565.57 314.67644 -51.652870 -.16189175E-02 + -.74639067E-06 91553.300 + 1 0.00000000 0.00 + 2100.0000 -175862.49 220.53622 -38.144370 -.10219590E-01 + 0.31461867E-06 -1245065.0 + 1 0.00000000 0.00 + 2128.0000 -194882.76 328.46107 -52.346620 -.54507335E-02 + 0.11428178E-07 3595973.5 + 1 0.00000000 0.00 + 6000.0000 -213141.09 465.53618 -70.328820 -.10728235E-02 + 0.11428178E-07 3561002.5 + 1 -.13428960E+32 -9.00 + ZR:VA + 4 2 1.0 0.0 + 2128.0000 772.40500 124.74905 -24.161800 -.43779100E-02 + 0.00000000 34971.000 + 1 0.00000000 0.00 + 6000.0000 -17485.920 261.82415 -42.144000 0.00000000 + 0.00000000 0.00000000 + 1 -.13428960E+32 -9.00 + 2 + 1.00000 2.00000 + 1 2 + ZR + H VA + 1 1 + 1 2 + 3 + 1 2 3 1 + 19900.000 0.00000000 0.00000000 0.00000000 0.00000000 + 0.00000000 + 0 + ZRH_GAMMA + SUBL + ZR:H + 4 4 1.0 1.0 + 1000.0000 -96696.582 220.16274 -37.907335 -.29984137E-02 + -.37319533E-06 63262.150 + 1 0.00000000 0.00 + 2100.0000 -91845.041 173.09264 -31.153085 -.72987500E-02 + 0.15730933E-06 -605047.00 + 1 0.00000000 0.00 + 2128.0000 -101355.18 227.05506 -38.254210 -.49143218E-02 + 0.57140892E-08 1815472.3 + 1 0.00000000 0.00 + 6000.0000 -119613.50 364.13017 -56.236410 -.53641175E-03 + 0.57140892E-08 1780501.3 + 1 -.13428960E+32 -9.00 + ZR:VA + 4 2 1.0 0.0 + 2128.0000 772.40500 124.74905 -24.161800 -.43779100E-02 + 0.00000000 34971.000 + 1 0.00000000 0.00 + 6000.0000 -17485.920 261.82415 -42.144000 0.00000000 + 0.00000000 0.00000000 + 1 -.13428960E+32 -9.00 + 2 + 1.00000 1.00000 + 1 2 + ZR + H VA + 1 1 + 1 2 + 0 + Zr_liquid(s) + 4 2 1.0 0.0 + 2128.0000 10320.095 116.56824 -24.161800 -.43779100E-02 + 0.00000000 34971.000 + 1 0.16275000E-21 7.00 + 6000.0000 -8281.2648 253.81260 -42.144000 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + Zr_cbcc_a12(s2) + 4 3 1.0 0.0 + 2128.0000 -3225.3950 125.64905 -24.161800 -.43779100E-02 + 0.00000000 34971.000 + 1 0.00000000 0.00 + 6000.0000 -21483.721 262.72415 -42.144000 0.00000000 + 0.00000000 0.00000000 + 1 -.13428960E+32 -9.00 + 6001.0000 -21483.853 262.72435 -42.144020 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + Zr_cub_a13(s3) + 4 3 1.0 0.0 + 2128.0000 -296.39499 125.64905 -24.161800 -.43779100E-02 + 0.00000000 34971.000 + 1 0.00000000 0.00 + 6000.0000 -18554.721 262.72415 -42.144000 0.00000000 + 0.00000000 0.00000000 + 1 -.13428960E+32 -9.00 + 6001.0000 -18554.853 262.72435 -42.144020 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + Zr_fcc_a1(s4) + 4 3 1.0 0.0 + 2128.0000 -227.59499 124.74905 -24.161800 -.43779100E-02 + 0.00000000 34971.000 + 1 0.00000000 0.00 + 6000.0000 -18485.921 261.82415 -42.144000 0.00000000 + 0.00000000 0.00000000 + 1 -.13428960E+32 -9.00 + 6001.0000 -18486.053 261.82435 -42.144020 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + Zr_hcp_a3(s5) + 4 3 1.0 0.0 + 2128.0000 -7827.5947 125.64905 -24.161800 -.43779100E-02 + 0.00000000 34971.000 + 1 0.00000000 0.00 + 6000.0000 -26085.920 262.72415 -42.144000 0.00000000 + 0.00000000 0.00000000 + 1 -.13428960E+32 -9.00 + 6001.0000 -26086.053 262.72435 -42.144020 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + Zr_omega(s6) + 4 3 1.0 0.0 + 2128.0000 -8878.0820 144.43223 -26.855600 -.27994460E-02 + 0.00000000 38376.000 + 1 0.00000000 0.00 + 6000.0000 -29500.521 265.29086 -42.144000 0.00000000 + 0.00000000 0.00000000 + 1 0.71744500E+32 -9.00 + 6001.0000 -29499.811 265.28982 -42.143893 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + Zr_orthorhombic_a20(s7) + 4 3 1.0 0.0 + 2128.0000 4474.4611 124.94570 -25.607406 -.34008400E-03 + -.97290000E-08 25233.000 + 1 -.76143000E-10 4.00 + 6000.0000 -25705.952 264.28417 -42.144000 0.00000000 + 0.00000000 0.00000000 + 1 0.12760580E+33 -9.00 + 6001.0000 -25704.689 264.28232 -42.143810 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + Zr_tetragonal_u(s8) + 4 3 1.0 0.0 + 2128.0000 4474.4611 124.94570 -25.607406 -.34008400E-03 + -.97290000E-08 25233.000 + 1 -.76143000E-10 4.00 + 6000.0000 -25705.952 264.28417 -42.144000 0.00000000 + 0.00000000 0.00000000 + 1 0.12760580E+33 -9.00 + 6001.0000 -25704.689 264.28232 -42.143810 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + Zr3_laves_c15(s) + 4 1 3.0 0.0 + 6000.0000 -.29815000E-09 0.66975967E-11 -.10000000E-11 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + Zr # + 4 1 1.0 0.0 + 6000.0000 0.00000000 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + H # + 4 1 0.0 1.0 + 6000.0000 0.00000000 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 diff --git a/data/kaye-ternaryMiscibility.dat b/data/ternaryMiscibility-Kaye.dat similarity index 100% rename from data/kaye-ternaryMiscibility.dat rename to data/ternaryMiscibility-Kaye.dat diff --git a/python/pseudoBinaryPhaseDiagramGUI.py b/python/pseudoBinaryPhaseDiagramGUI.py index cb17a504..74fe05fd 100644 --- a/python/pseudoBinaryPhaseDiagramGUI.py +++ b/python/pseudoBinaryPhaseDiagramGUI.py @@ -12,7 +12,7 @@ phaseIncludeTol = 1e-8 class CalculationWindow: - def __init__(self, parent, datafile, nElements, elements, active): + def __init__(self, parent, datafile, nElements, elements, active, scrollable=True): self.parent = parent self.datafile = datafile self.nElements = nElements @@ -20,7 +20,7 @@ def __init__(self, parent, datafile, nElements, elements, active): self.active = active if self.active: self.makeLayout() - self.sgw = sg.Window(f'Phase Diagram Setup: {os.path.basename(self.datafile)}', self.layout, location = [400,0], finalize=True) + self.sgw = sg.Window(f'Phase Diagram Setup: {os.path.basename(self.datafile)}', self.layout, resizable=True, size=(600,800), location=[400,0], finalize=True) windowList.append(self) self.children = [] self.calculation = pseudoBinaryPhaseDiagramFunctions.diagram(self.datafile, True, True) @@ -254,8 +254,8 @@ def makeLayout(self): if (self.nElements < 8): elemLayout = [sg.Column(elem1Layout),sg.Column(elem2Layout)] else: - elemLayout = [sg.Column(elem1Layout,vertical_alignment='t', scrollable = True, vertical_scroll_only = True, expand_y = True), - sg.Column(elem2Layout,vertical_alignment='t', scrollable = True, vertical_scroll_only = True, expand_y = True)] + elemLayout = [sg.Column(elem1Layout, vertical_alignment='t', scrollable=True, vertical_scroll_only=True, size=(200,100), expand_y=True), + sg.Column(elem2Layout, vertical_alignment='t', scrollable=True, vertical_scroll_only=True, size=(200,100), expand_y=True)] self.layout = [tempLayout, presLayout, elemLayout, diff --git a/python/thermoGui.py b/python/thermoGui.py index 7079d7cd..6c18e6cd 100644 --- a/python/thermoGui.py +++ b/python/thermoGui.py @@ -225,8 +225,8 @@ def makeLayout(self): ] else: elementsLayout = [ - sg.Column(elem1Layout,vertical_alignment='t',scrollable = True, vertical_scroll_only = True, expand_y = True), - sg.Column(elem2Layout,vertical_alignment='t', scrollable = True, vertical_scroll_only = True, expand_y = True,key='-composition2-',visible=False) + sg.Column(elem1Layout,vertical_alignment='t',scrollable = True, vertical_scroll_only = True, size=(200,400), expand_y = True), + sg.Column(elem2Layout,vertical_alignment='t', scrollable = True, vertical_scroll_only = True, size=(200,400), expand_y = True,key='-composition2-',visible=False) ] self.layout = [tempLayout, presLayout, diff --git a/run_tests b/run_tests index a7377ea7..fbd9f6a9 100755 --- a/run_tests +++ b/run_tests @@ -70,3 +70,4 @@ tail -1 test12out.txt ./TestThermo87 ./TestThermo88 ./TestThermo89 +./TestThermo90 \ No newline at end of file diff --git a/test/daily/TestThermo01.F90 b/test/daily/TestThermo01.F90 index ef036fb2..7f2280ed 100644 --- a/test/daily/TestThermo01.F90 +++ b/test/daily/TestThermo01.F90 @@ -16,6 +16,7 @@ ! ---- ---------- --------------------- ! 02/07/2012 M.H.A. Piro Original code ! 11/07/2018 B.W.N. Fitzpatrick Changed to a C-O database + ! 04/17/2024 A.E.F. Fitzsimmons Naming convention change ! ! Purpose: ! ======== @@ -37,7 +38,7 @@ program TestThermo01 cInputUnitTemperature = 'K' cInputUnitPressure = 'atm' CInputUnitMass = 'moles' - ! cThermoFileName = DATA_DIRECTORY // 'C-O.dat' + ! cThermoFileName = DATA_DIRECTORY // 'CO.dat' ! Parse the ChemSage data-file: call ParseCSDataFile(cThermoFileName) diff --git a/test/daily/TestThermo03.F90 b/test/daily/TestThermo03.F90 index eb49218d..a55b5d02 100644 --- a/test/daily/TestThermo03.F90 +++ b/test/daily/TestThermo03.F90 @@ -16,6 +16,7 @@ ! ---- ---------- --------------------- ! 02/07/2012 M.H.A. Piro Original code ! 11/07/2018 B.W.N. Fitzpatrick Changed to a C-O database + ! 04/17/2024 A.E.F. Fitzsimmons Naming convention change ! ! Purpose: ! ======== @@ -37,7 +38,7 @@ program TestThermo03 !cInputUnitTemperature = 'K' !cInputUnitPressure = 'atm' !cInputUnitMass = 'moles' - cThermoFileName = DATA_DIRECTORY // 'C-O.dat' + cThermoFileName = DATA_DIRECTORY // 'CO.dat' ! Parse the ChemSage data-file: call ParseCSDataFile(cThermoFileName) diff --git a/test/daily/TestThermo04.F90 b/test/daily/TestThermo04.F90 index c6bfcbff..f81a861d 100644 --- a/test/daily/TestThermo04.F90 +++ b/test/daily/TestThermo04.F90 @@ -16,6 +16,7 @@ ! ---- ---------- --------------------- ! 02/07/2012 M.H.A. Piro Original code ! 11/07/2018 B.W.N. Fitzpatrick Changed to a C-O database + ! 04/17/2024 A.E.F. Fitzsimmons Naming convention change ! ! Purpose: ! ======== @@ -37,7 +38,7 @@ program TestThermo04 cInputUnitTemperature = 'K' cInputUnitPressure = 'atm' cInputUnitMass = 'moles' - cThermoFileName = DATA_DIRECTORY // 'C-O.dat' + cThermoFileName = DATA_DIRECTORY // 'CO.dat' ! Parse the ChemSage data-file: call ParseCSDataFile(cThermoFileName) diff --git a/test/daily/TestThermo05.F90 b/test/daily/TestThermo05.F90 index d4d6416a..1c9ac84a 100644 --- a/test/daily/TestThermo05.F90 +++ b/test/daily/TestThermo05.F90 @@ -16,6 +16,7 @@ ! ---- ---------- --------------------- ! 02/07/2012 M.H.A. Piro Original code ! 11/07/2018 B.W.N. Fitzpatrick Changed to a C-O database + ! 04/17/2024 A.E.F. Fitzsimmons Naming convention change ! ! Purpose: ! ======== @@ -37,7 +38,7 @@ program TestThermo05 cInputUnitTemperature = 'K' cInputUnitPressure = 'atm' cInputUnitMass = 'moles' - cThermoFileName = DATA_DIRECTORY // 'C-O.dat' + cThermoFileName = DATA_DIRECTORY // 'CO.dat' ! Parse the ChemSage data-file: call ParseCSDataFile(cThermoFileName) diff --git a/test/daily/TestThermo06.F90 b/test/daily/TestThermo06.F90 index dabd5b77..cf3d3a83 100644 --- a/test/daily/TestThermo06.F90 +++ b/test/daily/TestThermo06.F90 @@ -16,6 +16,7 @@ ! ---- ---------- --------------------- ! 02/07/2012 M.H.A. Piro Original code ! 05/07/2018 B.W.N. Fitzpatrick Modified purpose of code (to see if unspecified mass exists gracefully) + ! 04/17/2024 A.E.F. Fitzsimmons Naming convention change ! ! Purpose: ! ======== @@ -36,7 +37,7 @@ program TestThermo06 cInputUnitTemperature = 'K' cInputUnitPressure = 'atm' cInputUnitMass = 'moles' - cThermoFileName = DATA_DIRECTORY // 'C-O.dat' + cThermoFileName = DATA_DIRECTORY // 'CO.dat' ! Parse the ChemSage data-file: call ParseCSDataFile(cThermoFileName) diff --git a/test/daily/TestThermo07.F90 b/test/daily/TestThermo07.F90 index 439f548d..8e789c6b 100644 --- a/test/daily/TestThermo07.F90 +++ b/test/daily/TestThermo07.F90 @@ -16,6 +16,7 @@ ! ---- ---------- --------------------- ! 02/07/2012 M.H.A. Piro Original code ! 11/07/2018 B.W.N. Fitzpatrick Changed to a C-O database + ! 04/17/2024 A.E.F. Fitzsimmons Naming convention change ! ! Purpose: ! ======== @@ -37,7 +38,7 @@ program TestThermo07 cInputUnitTemperature = 'K' cInputUnitPressure = 'atm' cInputUnitMass = 'moles' - cThermoFileName = DATA_DIRECTORY // 'C-O.dat' + cThermoFileName = DATA_DIRECTORY // 'CO.dat' ! Parse the ChemSage data-file: call ParseCSDataFile(cThermoFileName) diff --git a/test/daily/TestThermo08.F90 b/test/daily/TestThermo08.F90 index 705ff27d..44838867 100644 --- a/test/daily/TestThermo08.F90 +++ b/test/daily/TestThermo08.F90 @@ -16,6 +16,7 @@ ! ---- ---------- --------------------- ! 02/07/2012 M.H.A. Piro Original code ! 11/07/2018 B.W.N. Fitzpatrick Changed to a C-O database + ! 04/17/2024 A.E.F. Fitzsimmons Naming convention change ! ! Purpose: ! ======== @@ -37,7 +38,7 @@ program TestThermo08 cInputUnitTemperature = 'K' cInputUnitPressure = 'atm' cInputUnitMass = 'moles' - cThermoFileName = DATA_DIRECTORY // 'C-O.dat' + cThermoFileName = DATA_DIRECTORY // 'CO.dat' ! Parse the ChemSage data-file: call ParseCSDataFile(cThermoFileName) diff --git a/test/daily/TestThermo09.F90 b/test/daily/TestThermo09.F90 index 76fba724..91975bf9 100644 --- a/test/daily/TestThermo09.F90 +++ b/test/daily/TestThermo09.F90 @@ -16,6 +16,7 @@ ! ---- ---------- --------------------- ! 02/07/2012 M.H.A. Piro Original code ! 11/07/2018 B.W.N. Fitzpatrick Changed to a C-O database + ! 04/17/2024 A.E.F. Fitzsimmons Naming convention change ! ! Purpose: ! ======== @@ -37,7 +38,7 @@ program TestThermo09 cInputUnitTemperature = 'K' cInputUnitPressure = 'atm' cInputUnitMass = 'moles' - cThermoFileName = DATA_DIRECTORY // 'C-O.dat' + cThermoFileName = DATA_DIRECTORY // 'CO.dat' ! Parse the ChemSage data-file: call ParseCSDataFile(cThermoFileName) diff --git a/test/daily/TestThermo10.F90 b/test/daily/TestThermo10.F90 index 26512d8d..62d32350 100644 --- a/test/daily/TestThermo10.F90 +++ b/test/daily/TestThermo10.F90 @@ -16,6 +16,7 @@ ! ---- ---------- --------------------- ! 02/07/2012 M.H.A. Piro Original code ! 28/11/2018 M. Poschmann Created new test with C-O database + ! 04/17/2024 A.E.F. Fitzsimmons Naming convention change ! ! Purpose: ! ======== @@ -38,7 +39,7 @@ program TestThermo10 cInputUnitTemperature = 'K' cInputUnitPressure = 'atm' cInputUnitMass = 'moles' - cThermoFileName = DATA_DIRECTORY // 'C-O.dat' + cThermoFileName = DATA_DIRECTORY // 'CO.dat' ! Parse the ChemSage data-file: call ParseCSDataFile(cThermoFileName) diff --git a/test/daily/TestThermo11.F90 b/test/daily/TestThermo11.F90 index 4a1971fe..de8d3ba1 100644 --- a/test/daily/TestThermo11.F90 +++ b/test/daily/TestThermo11.F90 @@ -16,6 +16,7 @@ ! ---- ---------- --------------------- ! 02/07/2012 M.H.A. Piro Original code ! 11/07/2018 B.W.N. Fitzpatrick Changed to a C-O database + ! 04/17/2024 A.E.F. Fitzsimmons Naming convention change ! ! Purpose: ! ======== @@ -37,7 +38,7 @@ program ThermoTest11 cInputUnitTemperature = 'K' cInputUnitPressure = 'atm' cInputUnitMass = 'moles' - cThermoFileName = DATA_DIRECTORY // 'C-O.dat' + cThermoFileName = DATA_DIRECTORY // 'CO.dat' dTemperature = dTemperature * dTemperature diff --git a/test/daily/TestThermo12.F90 b/test/daily/TestThermo12.F90 index cb8216bd..1ca9a515 100644 --- a/test/daily/TestThermo12.F90 +++ b/test/daily/TestThermo12.F90 @@ -16,6 +16,7 @@ ! ---- ---------- --------------------- ! 02/07/2012 M.H.A. Piro Original code ! 11/07/2018 B.W.N. Fitzpatrick Changed to a C-O database + ! 04/17/2024 A.E.F. Fitzsimmons Naming convention change ! ! Purpose: ! ======== @@ -38,7 +39,7 @@ program ThermoTest12 cInputUnitTemperature = 'K' cInputUnitPressure = 'atm' cInputUnitMass = 'moles' - cThermoFileName = DATA_DIRECTORY // 'C-O.dat' + cThermoFileName = DATA_DIRECTORY // 'CO.dat' ! Parse the ChemSage data-file: call ParseCSDataFile(cThermoFileName) diff --git a/test/daily/TestThermo13.F90 b/test/daily/TestThermo13.F90 index 4777026a..0fe9818e 100644 --- a/test/daily/TestThermo13.F90 +++ b/test/daily/TestThermo13.F90 @@ -16,6 +16,7 @@ ! ---- ---------- --------------------- ! 02/07/2012 M.H.A. Piro Original code ! 11/07/2018 B.W.N. Fitzpatrick Changed to a C-O database + ! 04/17/2024 A.E.F. Fitzsimmons Naming convention change ! ! Purpose: ! ======== @@ -37,7 +38,7 @@ program ThermoTest13 cInputUnitTemperature = 'K' cInputUnitPressure = 'atm' cInputUnitMass = 'elephants' !an unsupported unit mass. - cThermoFileName = DATA_DIRECTORY // 'C-O.dat' + cThermoFileName = DATA_DIRECTORY // 'CO.dat' ! Parse the ChemSage data-file: call ParseCSDataFile(cThermoFileName) diff --git a/test/daily/TestThermo14.F90 b/test/daily/TestThermo14.F90 index 994916d1..f4a77706 100644 --- a/test/daily/TestThermo14.F90 +++ b/test/daily/TestThermo14.F90 @@ -15,6 +15,7 @@ ! Date Programmer Description of change ! ---- ---------- --------------------- ! 02/15/2019 M. Poschmann Original + ! 04/17/2024 A.E.F. Fitzsimmons Naming convention change ! ! Purpose: ! ======== @@ -30,7 +31,7 @@ program ThermoTest14 implicit none ! Initialize variables: - cThermoFileName = DATA_DIRECTORY // 'test14.dat' + cThermoFileName = DATA_DIRECTORY // 'PdRuTcMo.dat' ! Parse the ChemSage data-file: call ParseCSDataFile(cThermoFileName) diff --git a/test/daily/TestThermo30.F90 b/test/daily/TestThermo30.F90 index 59814ce0..187d96a4 100644 --- a/test/daily/TestThermo30.F90 +++ b/test/daily/TestThermo30.F90 @@ -16,6 +16,7 @@ ! ---- ---------- --------------------- ! 05/14/2013 M.H.A. Piro Original code ! 31/08/2018 B.W.N. Fitzpatrick Change system to fictive RKMP model + ! 04/17/2024 A.E.F. Fitzsimmons Naming convention change ! ! Purpose: ! ======== @@ -36,7 +37,7 @@ program TestThermo30 cInputUnitTemperature = 'K' cInputUnitPressure = 'atm' cInputUnitMass = 'moles' - cThermoFileName = DATA_DIRECTORY // 'W-Au-Ar-O_01.dat' + cThermoFileName = DATA_DIRECTORY // 'WAuArO-1.dat' ! Specify values: dPressure = 1D0 diff --git a/test/daily/TestThermo31.F90 b/test/daily/TestThermo31.F90 index 06a466b6..6bf75f44 100644 --- a/test/daily/TestThermo31.F90 +++ b/test/daily/TestThermo31.F90 @@ -16,6 +16,7 @@ ! ---- ---------- --------------------- ! 05/14/2013 M.H.A. Piro Original code ! 08/31/2018 B.W.N. Fitzpatrick Change to a fictive database + ! 04/17/2024 A.E.F. Fitzsimmons Naming convention change ! ! Purpose: ! ======== @@ -35,7 +36,7 @@ program TestThermo31 cInputUnitTemperature = 'K' cInputUnitPressure = 'atm' cInputUnitMass = 'moles' - cThermoFileName = DATA_DIRECTORY // 'W-Au-Ar-O_02.dat' + cThermoFileName = DATA_DIRECTORY // 'WAuArO-2.dat' ! Specify values: dPressure = 1D0 diff --git a/test/daily/TestThermo32.F90 b/test/daily/TestThermo32.F90 index 3fcb68e1..f83aa3c4 100644 --- a/test/daily/TestThermo32.F90 +++ b/test/daily/TestThermo32.F90 @@ -16,6 +16,7 @@ ! ---- ---------- --------------------- ! 05/14/2013 M.H.A. Piro Original code ! 08/31/2018 B.W.N. Fitzpatrick Modification to use a fictive system + ! 04/17/2024 A.E.F. Fitzsimmons Naming convention change ! ! Purpose: ! ======== @@ -35,7 +36,7 @@ program TestThermo32 cInputUnitTemperature = 'K' cInputUnitPressure = 'atm' cInputUnitMass = 'moles' - cThermoFileName = DATA_DIRECTORY // 'W-Au-Ar-Ne-O_03.dat' + cThermoFileName = DATA_DIRECTORY // 'WAuArNeO-1.dat' ! Specify values: dPressure = 1D0 diff --git a/test/daily/TestThermo33.F90 b/test/daily/TestThermo33.F90 index 280ea4a8..37426c9f 100644 --- a/test/daily/TestThermo33.F90 +++ b/test/daily/TestThermo33.F90 @@ -16,6 +16,7 @@ ! ---- ---------- --------------------- ! 05/14/2013 M.H.A. Piro Original code ! 08/31/2018 B.W.N. Fitzpatrick Modification to use a fictive system + ! 04/17/2024 A.E.F. Fitzsimmons Naming convention change ! ! Purpose: ! ======== @@ -35,7 +36,7 @@ program TestThermo33 cInputUnitTemperature = 'K' cInputUnitPressure = 'atm' cInputUnitMass = 'moles' - cThermoFileName = DATA_DIRECTORY // 'W-Au-Ar-Ne-O_04.dat' + cThermoFileName = DATA_DIRECTORY // 'WAuArNeO-2.dat' ! Specify values: dPressure = 2D0 diff --git a/test/daily/TestThermo40.F90 b/test/daily/TestThermo40.F90 index daed5081..a1597414 100644 --- a/test/daily/TestThermo40.F90 +++ b/test/daily/TestThermo40.F90 @@ -16,6 +16,7 @@ ! ---- ---------- --------------------- ! 05/14/2013 M.H.A. Piro Original code ! 08/31/2018 B.W.N. Fitzpatrick Modification to use Kaye's Pd-Ru-Tc-Mo system + ! 05/06/2024 A.E.F. Fitzsimmons Naming convention change ! ! Purpose: ! ======== @@ -38,7 +39,7 @@ program TestThermo40 cInputUnitTemperature = 'K' cInputUnitPressure = 'atm' cInputUnitMass = 'moles' - cThermoFileName = DATA_DIRECTORY // 'Kaye_NobleMetals.dat' + cThermoFileName = DATA_DIRECTORY // 'NobleMetals-Kaye.dat' ! Specify values: dPressure = 1D0 diff --git a/test/daily/TestThermo41.F90 b/test/daily/TestThermo41.F90 index da1c35cf..23b5b27e 100644 --- a/test/daily/TestThermo41.F90 +++ b/test/daily/TestThermo41.F90 @@ -16,6 +16,7 @@ ! ---- ---------- --------------------- ! 05/14/2013 M.H.A. Piro Original code ! 08/31/2018 B.W.N. Fitzpatrick Modification to use Kaye's Pd-Ru-Tc-Mo system + ! 05/06/2024 A.E.F. Fitzsimmons Naming convention change ! ! Purpose: ! ======== @@ -38,7 +39,7 @@ program TestThermo41 cInputUnitTemperature = 'K' cInputUnitPressure = 'atm' cInputUnitMass = 'moles' - cThermoFileName = DATA_DIRECTORY // 'Kaye_NobleMetals.dat' + cThermoFileName = DATA_DIRECTORY // 'NobleMetals-Kaye.dat' ! Specify values: dPressure = 1D0 diff --git a/test/daily/TestThermo42.F90 b/test/daily/TestThermo42.F90 index d77d93ba..d9f229bc 100644 --- a/test/daily/TestThermo42.F90 +++ b/test/daily/TestThermo42.F90 @@ -16,6 +16,7 @@ ! ---- ---------- --------------------- ! 05/14/2013 M.H.A. Piro Original code ! 08/31/2018 B.W.N. Fitzpatrick Modification to use Kaye's Pd-Ru-Tc-Mo system + ! 05/06/2024 A.E.F. Fitzsimmons Naming convention change ! ! Purpose: ! ======== @@ -38,7 +39,8 @@ program TestThermo42 cInputUnitTemperature = 'K' cInputUnitPressure = 'atm' cInputUnitMass = 'moles' - cThermoFileName = DATA_DIRECTORY // 'Kaye_NobleMetals.dat' + cThermoFileName = DATA_DIRECTORY // 'NobleMetals-Kaye.dat' + ! Specify values: dPressure = 1D0 diff --git a/test/daily/TestThermo43.F90 b/test/daily/TestThermo43.F90 index f8530cb3..01fac0e1 100644 --- a/test/daily/TestThermo43.F90 +++ b/test/daily/TestThermo43.F90 @@ -16,6 +16,7 @@ ! ---- ---------- --------------------- ! 05/14/2013 M.H.A. Piro Original code ! 08/31/2018 B.W.N. Fitzpatrick Modification to use Kaye's Pd-Ru-Tc-Mo system + ! 05/06/2024 A.E.F. Fitzsimmons Naming convention change ! ! Purpose: ! ======== @@ -38,7 +39,7 @@ program TestThermo43 cInputUnitTemperature = 'K' cInputUnitPressure = 'atm' cInputUnitMass = 'moles' - cThermoFileName = DATA_DIRECTORY // 'Kaye_NobleMetals.dat' + cThermoFileName = DATA_DIRECTORY // 'NobleMetals-Kaye.dat' ! Specify values: dPressure = 1D0 diff --git a/test/daily/TestThermo44.F90 b/test/daily/TestThermo44.F90 index 1317809c..453b8c4d 100644 --- a/test/daily/TestThermo44.F90 +++ b/test/daily/TestThermo44.F90 @@ -16,6 +16,7 @@ ! ---- ---------- --------------------- ! 05/14/2013 M.H.A. Piro Original code ! 08/31/2018 B.W.N. Fitzpatrick Modification to use Kaye's Pd-Ru-Tc-Mo system + ! 05/06/2024 A.E.F. Fitzsimmons Naming convention change ! ! Purpose: ! ======== @@ -38,7 +39,7 @@ program TestThermo44 cInputUnitTemperature = 'K' cInputUnitPressure = 'atm' cInputUnitMass = 'moles' - cThermoFileName = DATA_DIRECTORY // 'Kaye_NobleMetals.dat' + cThermoFileName = DATA_DIRECTORY // 'NobleMetals-Kaye.dat' ! Specify values: dPressure = 1D0 diff --git a/test/daily/TestThermo45.F90 b/test/daily/TestThermo45.F90 index 55efe210..6529d2b9 100644 --- a/test/daily/TestThermo45.F90 +++ b/test/daily/TestThermo45.F90 @@ -16,6 +16,7 @@ ! ---- ---------- --------------------- ! 05/14/2013 M.H.A. Piro Original code ! 08/31/2018 B.W.N. Fitzpatrick Modification to use Kaye's Pd-Ru-Tc-Mo system + ! 05/06/2024 A.E.F. Fitzsimmons Naming convention change ! ! Purpose: ! ======== @@ -38,7 +39,7 @@ program TestThermo45 cInputUnitTemperature = 'K' cInputUnitPressure = 'atm' cInputUnitMass = 'moles' - cThermoFileName = DATA_DIRECTORY // 'Kaye_NobleMetals.dat' + cThermoFileName = DATA_DIRECTORY // 'NobleMetals-Kaye.dat' ! Specify values: dPressure = 1D0 diff --git a/test/daily/TestThermo46.F90 b/test/daily/TestThermo46.F90 index 15e0a658..ed9be1c5 100644 --- a/test/daily/TestThermo46.F90 +++ b/test/daily/TestThermo46.F90 @@ -16,7 +16,7 @@ ! ---- ---------- --------------------- ! 05/14/2013 M.H.A. Piro Original code ! 08/31/2018 B.W.N. Fitzpatrick Modification to use Kaye's Pd-Ru-Tc-Mo system - ! + ! 05/06/2024 A.E.F. Fitzsimmons Naming convention change ! Purpose: ! ======== !> \details The purpose of this application test is to ensure that Thermochimica computes the correct @@ -38,7 +38,7 @@ program TestThermo46 cInputUnitTemperature = 'K' cInputUnitPressure = 'atm' cInputUnitMass = 'moles' - cThermoFileName = DATA_DIRECTORY // 'Kaye_NobleMetals.dat' + cThermoFileName = DATA_DIRECTORY // 'NobleMetals-Kaye.dat' ! Specify values: dPressure = 1D0 diff --git a/test/daily/TestThermo47.F90 b/test/daily/TestThermo47.F90 index 097dee7b..6b11a025 100644 --- a/test/daily/TestThermo47.F90 +++ b/test/daily/TestThermo47.F90 @@ -16,6 +16,7 @@ ! ---- ---------- --------------------- ! 05/14/2013 M.H.A. Piro Original code ! 08/31/2018 B.W.N. Fitzpatrick Modification to use Kaye's Pd-Ru-Tc-Mo system + ! 05/06/2024 A.E.F. Fitzsimmons Naming convention change ! ! Purpose: ! ======== @@ -38,7 +39,7 @@ program TestThermo47 cInputUnitTemperature = 'K' cInputUnitPressure = 'atm' cInputUnitMass = 'moles' - cThermoFileName = DATA_DIRECTORY // 'Kaye_NobleMetals.dat' + cThermoFileName = DATA_DIRECTORY // 'NobleMetals-Kaye.dat' ! Specify values: dPressure = 1D0 diff --git a/test/daily/TestThermo48.F90 b/test/daily/TestThermo48.F90 index 3a8f7c3b..f6a8ff3c 100644 --- a/test/daily/TestThermo48.F90 +++ b/test/daily/TestThermo48.F90 @@ -16,6 +16,7 @@ ! ---- ---------- --------------------- ! 05/14/2013 M.H.A. Piro Original code ! 08/31/2018 B.W.N. Fitzpatrick Modification to use Kaye's Pd-Ru-Tc-Mo system + ! 05/06/2024 A.E.F. Fitzsimmons Naming convention change ! ! Purpose: ! ======== @@ -38,7 +39,7 @@ program TestThermo48 cInputUnitTemperature = 'K' cInputUnitPressure = 'atm' cInputUnitMass = 'moles' - cThermoFileName = DATA_DIRECTORY // 'Kaye_NobleMetals.dat' + cThermoFileName = DATA_DIRECTORY // 'NobleMetals-Kaye.dat' ! Specify values: dPressure = 1D0 diff --git a/test/daily/TestThermo49.F90 b/test/daily/TestThermo49.F90 index d6545c66..be903621 100644 --- a/test/daily/TestThermo49.F90 +++ b/test/daily/TestThermo49.F90 @@ -16,6 +16,7 @@ ! ---- ---------- --------------------- ! 05/14/2013 M.H.A. Piro Original code ! 08/31/2018 B.W.N. Fitzpatrick Modification to use Kaye's Pd-Ru-Tc-Mo system + ! 05/06/2024 A.E.F. Fitzsimmons Naming convention change ! ! Purpose: ! ======== @@ -38,7 +39,7 @@ program TestThermo49 cInputUnitTemperature = 'K' cInputUnitPressure = 'atm' cInputUnitMass = 'moles' - cThermoFileName = DATA_DIRECTORY // 'Kaye_NobleMetals.dat' + cThermoFileName = DATA_DIRECTORY // 'NobleMetals-Kaye.dat' ! Specify values: dPressure = 1D0 diff --git a/test/daily/TestThermo50.F90 b/test/daily/TestThermo50.F90 index 86630f4e..57fc2fe4 100644 --- a/test/daily/TestThermo50.F90 +++ b/test/daily/TestThermo50.F90 @@ -16,6 +16,7 @@ ! ---- ---------- --------------------- ! 05/14/2013 M.H.A. Piro Original code ! 08/31/2018 B.W.N. Fitzpatrick Modification to use Kaye's Pd-Ru-Tc-Mo system + ! 05/06/2024 A.E.F. Fitzsimmons Naming convention change ! ! Purpose: ! ======== @@ -38,7 +39,7 @@ program TestThermo50 cInputUnitTemperature = 'K' cInputUnitPressure = 'atm' cInputUnitMass = 'moles' - cThermoFileName = DATA_DIRECTORY // 'Kaye_NobleMetals.dat' + cThermoFileName = DATA_DIRECTORY // 'NobleMetals-Kaye.dat' ! Specify values: dPressure = 1D0 diff --git a/test/daily/TestThermo51.F90 b/test/daily/TestThermo51.F90 index 3771da64..da3b2312 100644 --- a/test/daily/TestThermo51.F90 +++ b/test/daily/TestThermo51.F90 @@ -16,6 +16,7 @@ ! ---- ---------- --------------------- ! 05/14/2013 M.H.A. Piro Original code ! 08/31/2018 B.W.N. Fitzpatrick Modification to use Kaye's Pd-Ru-Tc-Mo system + ! 05/06/2024 A.E.F. Fitzsimmons Naming convention change ! ! Purpose: ! ======== @@ -38,7 +39,7 @@ program TestThermo51 cInputUnitTemperature = 'K' cInputUnitPressure = 'atm' cInputUnitMass = 'moles' - cThermoFileName = DATA_DIRECTORY // 'Kaye_NobleMetals.dat' + cThermoFileName = DATA_DIRECTORY // 'NobleMetals-Kaye.dat' ! Specify values: dPressure = 1D0 diff --git a/test/daily/TestThermo52.F90 b/test/daily/TestThermo52.F90 index 828175a5..9353c789 100644 --- a/test/daily/TestThermo52.F90 +++ b/test/daily/TestThermo52.F90 @@ -16,6 +16,7 @@ ! ---- ---------- --------------------- ! 05/14/2013 M.H.A. Piro Original code ! 08/31/2018 B.W.N. Fitzpatrick Modification to use Kaye's Pd-Ru-Tc-Mo system + ! 05/06/2024 A.E.F. Fitzsimmons Naming convention change ! ! Purpose: ! ======== @@ -38,7 +39,7 @@ program TestThermo52 cInputUnitTemperature = 'K' cInputUnitPressure = 'atm' cInputUnitMass = 'moles' - cThermoFileName = DATA_DIRECTORY // 'Kaye_NobleMetals.dat' + cThermoFileName = DATA_DIRECTORY // 'NobleMetals-Kaye.dat' ! Specify values: dPressure = 1D0 diff --git a/test/daily/TestThermo53.F90 b/test/daily/TestThermo53.F90 index 57cc3807..f9247a4a 100644 --- a/test/daily/TestThermo53.F90 +++ b/test/daily/TestThermo53.F90 @@ -16,6 +16,7 @@ ! ---- ---------- --------------------- ! 05/14/2013 M.H.A. Piro Original code ! 08/31/2018 B.W.N. Fitzpatrick Modification to use Kaye's Pd-Ru-Tc-Mo system + ! 05/06/2024 A.E.F. Fitzsimmons Naming convention ! ! Purpose: ! ======== @@ -38,7 +39,7 @@ program TestThermo53 cInputUnitTemperature = 'K' cInputUnitPressure = 'atm' cInputUnitMass = 'moles' - cThermoFileName = DATA_DIRECTORY // 'Kaye_NobleMetals.dat' + cThermoFileName = DATA_DIRECTORY // 'NobleMetals-Kaye.dat' ! Specify values: dPressure = 1D0 diff --git a/test/daily/TestThermo54.F90 b/test/daily/TestThermo54.F90 index 0b3ba502..9b6fc159 100644 --- a/test/daily/TestThermo54.F90 +++ b/test/daily/TestThermo54.F90 @@ -16,6 +16,7 @@ ! ---- ---------- --------------------- ! 05/14/2013 M.H.A. Piro Original code ! 08/31/2018 B.W.N. Fitzpatrick Modification to use Kaye's Pd-Ru-Tc-Mo system + ! 05/06/2024 A.E.F. Fitzsimmons Naming convention change ! ! Purpose: ! ======== @@ -38,7 +39,7 @@ program TestThermo54 cInputUnitTemperature = 'K' cInputUnitPressure = 'atm' cInputUnitMass = 'moles' - cThermoFileName = DATA_DIRECTORY // 'Kaye_NobleMetals.dat' + cThermoFileName = DATA_DIRECTORY // 'NobleMetals-Kaye.dat' ! Specify values: dPressure = 1D0 diff --git a/test/daily/TestThermo56.F90 b/test/daily/TestThermo56.F90 index e1065a19..a7c6a147 100644 --- a/test/daily/TestThermo56.F90 +++ b/test/daily/TestThermo56.F90 @@ -14,7 +14,8 @@ ! ========== ! Date Programmer Description of change ! ---- ---------- --------------------- - ! 06/30/2020 M. Poschmann Original code + ! 06/30/2020 M. Poschmann Original code + ! 06/05/2024 A.E.F. Fitzsimmons Naming convention change ! ! Purpose: ! ======== @@ -41,7 +42,7 @@ program TestThermo56 cInputUnitTemperature = 'K' cInputUnitPressure = 'atm' cInputUnitMass = 'moles' - cThermoFileName = DATA_DIRECTORY // 'FeCuCbase.dat' + cThermoFileName = DATA_DIRECTORY // 'CuFeC-Kang.dat' ! Specify values: dTemperature = 1400D0 diff --git a/test/daily/TestThermo57.F90 b/test/daily/TestThermo57.F90 index 358433e3..37c9ea91 100644 --- a/test/daily/TestThermo57.F90 +++ b/test/daily/TestThermo57.F90 @@ -15,6 +15,7 @@ ! Date Programmer Description of change ! ---- ---------- --------------------- ! 08/10/2020 M. Poschmann Original code + ! 04/17/2024 A.E.F. Fitzsimmons Naming convention change ! ! Purpose: ! ======== diff --git a/test/daily/TestThermo58.F90 b/test/daily/TestThermo58.F90 index 8becdbef..b8ae2993 100644 --- a/test/daily/TestThermo58.F90 +++ b/test/daily/TestThermo58.F90 @@ -15,6 +15,7 @@ ! Date Programmer Description of change ! ---- ---------- --------------------- ! 08/10/2020 M. Poschmann Original code + ! 04/17/2024 A.E.F. Fitzsimmons Naming convention change ! ! Purpose: ! ======== diff --git a/test/daily/TestThermo59.F90 b/test/daily/TestThermo59.F90 index 6d94b347..071f512e 100644 --- a/test/daily/TestThermo59.F90 +++ b/test/daily/TestThermo59.F90 @@ -15,6 +15,7 @@ ! Date Programmer Description of change ! ---- ---------- --------------------- ! 08/10/2020 M. Poschmann Original code + ! 04/17/2024 A.E.F. Fitzsimmons Naming convention change ! ! Purpose: ! ======== diff --git a/test/daily/TestThermo60.F90 b/test/daily/TestThermo60.F90 index 49ba31cb..9a436322 100644 --- a/test/daily/TestThermo60.F90 +++ b/test/daily/TestThermo60.F90 @@ -15,6 +15,7 @@ ! Date Programmer Description of change ! ---- ---------- --------------------- ! 08/10/2020 M. Poschmann Original code + ! 04/17/2024 A.E.F. Fitzsimmons Naming convention change ! ! Purpose: ! ======== diff --git a/test/daily/TestThermo61.F90 b/test/daily/TestThermo61.F90 index 2d4f31af..b0f22ec0 100644 --- a/test/daily/TestThermo61.F90 +++ b/test/daily/TestThermo61.F90 @@ -15,6 +15,7 @@ ! Date Programmer Description of change ! ---- ---------- --------------------- ! 24/06/2021 M. Poschmann Original code + ! 04/17/2024 A.E.F. Fitzsimmons Naming convention change ! ! Purpose: ! ======== diff --git a/test/daily/TestThermo62.F90 b/test/daily/TestThermo62.F90 index c7741933..53d9e08f 100644 --- a/test/daily/TestThermo62.F90 +++ b/test/daily/TestThermo62.F90 @@ -15,7 +15,7 @@ program TestThermo62 cInputUnitTemperature = 'K' cInputUnitPressure = 'atm' cInputUnitMass = 'moles' - cThermoFileName = DATA_DIRECTORY //'NaCl-AlCl3.dat' + cThermoFileName = DATA_DIRECTORY //'ClAlNa.dat' ! Specify values: dTemperature = 2000D0 diff --git a/test/daily/TestThermo63.F90 b/test/daily/TestThermo63.F90 index cde78fe7..9ba721c6 100644 --- a/test/daily/TestThermo63.F90 +++ b/test/daily/TestThermo63.F90 @@ -15,7 +15,7 @@ program TestThermo63 cInputUnitTemperature = 'K' cInputUnitPressure = 'atm' cInputUnitMass = 'moles' - cThermoFileName = DATA_DIRECTORY //'NaCl-AlCl3.dat' + cThermoFileName = DATA_DIRECTORY //'ClAlNa.dat' ! Specify values: dTemperature = 1000D0 diff --git a/test/daily/TestThermo65.F90 b/test/daily/TestThermo65.F90 index 09cb8bfe..24552318 100644 --- a/test/daily/TestThermo65.F90 +++ b/test/daily/TestThermo65.F90 @@ -15,6 +15,7 @@ ! Date Programmer Description of change ! ---- ---------- --------------------- ! 10/01/2021 M. Poschmann Original code + ! 05/06/2024 A.E.F. Fitzsimmons Naming convention change ! ! Purpose: ! ======== @@ -38,7 +39,7 @@ program TestThermo65 cInputUnitTemperature = 'K' cInputUnitPressure = 'atm' cInputUnitMass = 'moles' - cThermoFileName = DATA_DIRECTORY // 'kaye-ternaryMiscibility.dat' + cThermoFileName = DATA_DIRECTORY // 'ternaryMiscibility-Kaye.dat' ! Specify values: dPressure = 1D0 diff --git a/test/daily/TestThermo72.F90 b/test/daily/TestThermo72.F90 index 42d6b983..ce2f44c8 100644 --- a/test/daily/TestThermo72.F90 +++ b/test/daily/TestThermo72.F90 @@ -16,6 +16,7 @@ ! ---- ---------- --------------------- ! 05/14/2013 M.H.A. Piro Original code ! 01/10/2022 B.A.T. Breeden Modification to use Dupin's Zirc Data base with SUBI + ! 04/17/2024 A.E.F. Fitzsimmons Naming convention change ! ! Purpose: ! ======== @@ -46,7 +47,7 @@ program TestThermo72 cInputUnitTemperature = 'K' cInputUnitPressure = 'atm' cInputUnitMass = 'moles' - cThermoFileName = DATA_DIRECTORY // 'CsTe.DAT' + cThermoFileName = DATA_DIRECTORY // 'CsTe-1.dat' ! Specify values: dPressure = 1D0 diff --git a/test/daily/TestThermo73.F90 b/test/daily/TestThermo73.F90 index a1c2b7da..e5c9aa0d 100644 --- a/test/daily/TestThermo73.F90 +++ b/test/daily/TestThermo73.F90 @@ -16,6 +16,7 @@ ! ---- ---------- --------------------- ! 05/14/2013 M.H.A. Piro Original code ! 01/10/2022 B.A.T. Breeden Modification to use Dupin's Zirc Data base with SUBI + ! 04/17/2024 A.E.F. Fitzsimmons Naming convention change ! ! Purpose: ! ======== @@ -48,7 +49,7 @@ program TestThermo73 cInputUnitTemperature = 'K' cInputUnitPressure = 'atm' cInputUnitMass = 'moles' - cThermoFileName = DATA_DIRECTORY // 'CaMnS.DAT' + cThermoFileName = DATA_DIRECTORY // 'CaMnS.dat' ! Specify values: dPressure = 1D0 diff --git a/test/daily/TestThermo74.F90 b/test/daily/TestThermo74.F90 index c8ea1b98..11c3082a 100644 --- a/test/daily/TestThermo74.F90 +++ b/test/daily/TestThermo74.F90 @@ -16,6 +16,7 @@ ! ---- ---------- --------------------- ! 05/14/2013 M.H.A. Piro Original code ! 01/10/2022 B.A.T. Breeden Modification to use Dupin's Zirc Data base with SUBI + ! 04/17/2024 A.E.F. Fitzsimmons Naming convention change ! ! Purpose: ! ======== @@ -48,7 +49,7 @@ program TestThermo74 cInputUnitTemperature = 'K' cInputUnitPressure = 'atm' cInputUnitMass = 'moles' - cThermoFileName = DATA_DIRECTORY // 'FeMnCaS_mod1.DAT' + cThermoFileName = DATA_DIRECTORY // 'FeMnCaS-1.dat' ! Specify values: dPressure = 1D0 diff --git a/test/daily/TestThermo75.F90 b/test/daily/TestThermo75.F90 index c98ec405..60ceba66 100644 --- a/test/daily/TestThermo75.F90 +++ b/test/daily/TestThermo75.F90 @@ -16,6 +16,7 @@ ! ---- ---------- --------------------- ! 05/14/2013 M.H.A. Piro Original code ! 02/24/2022 B.A.T. Breeden SUBI Test Case + ! 04/17/2024 A.E.F. Fitzsimmons Naming convention change ! ! Purpose: ! ======== @@ -46,7 +47,7 @@ program TestThermo75 cInputUnitTemperature = 'K' cInputUnitPressure = 'atm' cInputUnitMass = 'moles' - cThermoFileName = DATA_DIRECTORY // 'FeMnCaS_mod2.DAT' + cThermoFileName = DATA_DIRECTORY // 'FeMnCaS-2.dat' ! Specify values: dPressure = 1D0 diff --git a/test/daily/TestThermo76.F90 b/test/daily/TestThermo76.F90 index 2a52f14e..9e4cdb23 100644 --- a/test/daily/TestThermo76.F90 +++ b/test/daily/TestThermo76.F90 @@ -16,6 +16,7 @@ ! ---- ---------- --------------------- ! 05/14/2013 M.H.A. Piro Original code ! 02/24/2022 B.A.T. Breeden SUBI Test Case + ! 04/17/2024 A.E.F. Fitzsimmons Naming convention change ! ! Purpose: ! ======== @@ -46,7 +47,7 @@ program TestThermo76 cInputUnitTemperature = 'K' cInputUnitPressure = 'atm' cInputUnitMass = 'moles' - cThermoFileName = DATA_DIRECTORY // 'CsTe_mod1.DAT' + cThermoFileName = DATA_DIRECTORY // 'CsTe-2.dat' ! Specify values: dPressure = 1D0 diff --git a/test/daily/TestThermo80.F90 b/test/daily/TestThermo80.F90 index ad633898..43a6b9e5 100644 --- a/test/daily/TestThermo80.F90 +++ b/test/daily/TestThermo80.F90 @@ -16,6 +16,7 @@ ! ---- ---------- --------------------- ! 05/14/2013 M.H.A. Piro Original code ! 11/04/2022 M. Poschmann SUBM Test Case + ! 04/17/2024 A.E.F. Fitzsimmons Naming convention change ! ! Purpose: ! ======== @@ -39,7 +40,7 @@ program TestThermo80 cInputUnitTemperature = 'K' cInputUnitPressure = 'atm' cInputUnitMass = 'moles' - cThermoFileName = DATA_DIRECTORY // 'subm-2sublatticeTest-mixing.dat' + cThermoFileName = DATA_DIRECTORY // 'ZrFeKClNaFOLi.dat' ! Specify values: dTemperature = 1000 diff --git a/test/daily/TestThermo81.F90 b/test/daily/TestThermo81.F90 index 746114f6..4011797c 100644 --- a/test/daily/TestThermo81.F90 +++ b/test/daily/TestThermo81.F90 @@ -16,6 +16,7 @@ ! ---- ---------- --------------------- ! 05/14/2013 M.H.A. Piro Original code ! 11/04/2022 M. Poschmann SUBM Test Case + ! 04/17/2024 A.E.F. Fitzsimmons Naming convention change ! ! Purpose: ! ======== @@ -39,7 +40,7 @@ program TestThermo81 cInputUnitTemperature = 'K' cInputUnitPressure = 'atm' cInputUnitMass = 'moles' - cThermoFileName = DATA_DIRECTORY // 'subm-2sublatticeTest-mixing.dat' + cThermoFileName = DATA_DIRECTORY // 'ZrFeKClNaFOLi.dat' ! Specify values: dTemperature = 1000 diff --git a/test/daily/TestThermo82.F90 b/test/daily/TestThermo82.F90 index fee2ae5b..5cf4e783 100644 --- a/test/daily/TestThermo82.F90 +++ b/test/daily/TestThermo82.F90 @@ -16,6 +16,7 @@ ! ---- ---------- --------------------- ! 05/14/2013 M.H.A. Piro Original code ! 11/04/2022 M. Poschmann SUBM Test Case + ! 04/17/2024 A.E.F. Fitzsimmons Naming convention change ! ! Purpose: ! ======== @@ -39,7 +40,7 @@ program TestThermo82 cInputUnitTemperature = 'K' cInputUnitPressure = 'atm' cInputUnitMass = 'moles' - cThermoFileName = DATA_DIRECTORY // 'subm-2sublatticeTest-mixing.dat' + cThermoFileName = DATA_DIRECTORY // 'ZrFeKClNaFOLi.dat' ! Specify values: dTemperature = 1000 diff --git a/test/daily/TestThermo83.F90 b/test/daily/TestThermo83.F90 index 4eac0d28..eeb6dbbb 100644 --- a/test/daily/TestThermo83.F90 +++ b/test/daily/TestThermo83.F90 @@ -16,6 +16,7 @@ ! ---- ---------- --------------------- ! 05/14/2013 M.H.A. Piro Original code ! 11/04/2022 M. Poschmann SUBM Test Case + ! 04/17/2024 A.E.F. Fitzsimmons Naming convention change ! ! Purpose: ! ======== @@ -39,7 +40,7 @@ program TestThermo83 cInputUnitTemperature = 'K' cInputUnitPressure = 'atm' cInputUnitMass = 'moles' - cThermoFileName = DATA_DIRECTORY // 'subm-2sublatticeTest-mixing.dat' + cThermoFileName = DATA_DIRECTORY // 'ZrFeKClNaFOLi.dat' ! Specify values: dTemperature = 1000 diff --git a/test/daily/TestThermo84.F90 b/test/daily/TestThermo84.F90 index 3febe415..05297423 100644 --- a/test/daily/TestThermo84.F90 +++ b/test/daily/TestThermo84.F90 @@ -16,6 +16,7 @@ ! ---- ---------- --------------------- ! 05/14/2013 M.H.A. Piro Original code ! 11/04/2022 M. Poschmann SUBM Test Case + ! 04/17/2024 A.E.F. Fitzsimmons Naming convention change ! ! Purpose: ! ======== @@ -39,7 +40,7 @@ program TestThermo84 cInputUnitTemperature = 'K' cInputUnitPressure = 'atm' cInputUnitMass = 'moles' - cThermoFileName = DATA_DIRECTORY // 'subm-2sublatticeTest-mixing.dat' + cThermoFileName = DATA_DIRECTORY // 'ZrFeKClNaFOLi.dat' ! Specify values: dTemperature = 1000 diff --git a/test/daily/TestThermo85.F90 b/test/daily/TestThermo85.F90 index 6104a922..60680c76 100644 --- a/test/daily/TestThermo85.F90 +++ b/test/daily/TestThermo85.F90 @@ -16,6 +16,7 @@ ! ---- ---------- --------------------- ! 05/14/2013 M.H.A. Piro Original code ! 11/04/2022 M. Poschmann SUBM Test Case + ! 04/17/2024 A.E.F. Fitzsimmons Naming convention change ! ! Purpose: ! ======== @@ -39,7 +40,7 @@ program TestThermo85 cInputUnitTemperature = 'K' cInputUnitPressure = 'atm' cInputUnitMass = 'moles' - cThermoFileName = DATA_DIRECTORY // 'subm-2sublatticeTest-mixing.dat' + cThermoFileName = DATA_DIRECTORY // 'ZrFeKClNaFOLi.dat' ! Specify values: dTemperature = 1000 diff --git a/test/daily/TestThermo86.F90 b/test/daily/TestThermo86.F90 index f6505a3e..3f3aa34f 100644 --- a/test/daily/TestThermo86.F90 +++ b/test/daily/TestThermo86.F90 @@ -16,6 +16,7 @@ ! ---- ---------- --------------------- ! 05/14/2013 M.H.A. Piro Original code ! 11/08/2022 M. Poschmann SUBM Test Case + ! 04/17/2024 A.E.F. Fitzsimmons Naming convention change ! ! Purpose: ! ======== @@ -40,7 +41,7 @@ program TestThermo86 cInputUnitTemperature = 'K' cInputUnitPressure = 'atm' cInputUnitMass = 'moles' - cThermoFileName = DATA_DIRECTORY // 'subm-2sublatticeTest-mixing.dat' + cThermoFileName = DATA_DIRECTORY // 'ZrFeKClNaFOLi.dat' ! Specify values: dTemperature = 1000 diff --git a/test/daily/TestThermo87.F90 b/test/daily/TestThermo87.F90 index 72aaadcd..8a2f75cb 100644 --- a/test/daily/TestThermo87.F90 +++ b/test/daily/TestThermo87.F90 @@ -16,6 +16,7 @@ ! ---- ---------- --------------------- ! 05/14/2013 M.H.A. Piro Original code ! 11/08/2022 M. Poschmann SUBM Test Case + ! 04/17/2024 A.E.F. Fitzsimmons Naming convention change ! ! Purpose: ! ======== @@ -40,7 +41,7 @@ program TestThermo87 cInputUnitTemperature = 'K' cInputUnitPressure = 'atm' cInputUnitMass = 'moles' - cThermoFileName = DATA_DIRECTORY // 'subm-2sublatticeTest-mixing.dat' + cThermoFileName = DATA_DIRECTORY // 'ZrFeKClNaFOLi.dat' ! Specify values: dTemperature = 1000 diff --git a/test/daily/TestThermo88.F90 b/test/daily/TestThermo88.F90 index 843e94cd..79e4f40c 100644 --- a/test/daily/TestThermo88.F90 +++ b/test/daily/TestThermo88.F90 @@ -16,7 +16,8 @@ ! ---- ---------- --------------------- ! 05/14/2013 M.H.A. Piro Original code ! 11/11/2022 M. Poschmann SUBM Test Case - ! + ! 04/17/2024 A.E.F. Fitzsimmons Naming convention change + ! ! Purpose: ! ======== !> \details The purpose of this application test is to ensure that Thermochimica computes the correct @@ -40,7 +41,7 @@ program TestThermo88 cInputUnitTemperature = 'K' cInputUnitPressure = 'atm' cInputUnitMass = 'moles' - cThermoFileName = DATA_DIRECTORY // 'subm-2sublatticeTest-mixing.dat' + cThermoFileName = DATA_DIRECTORY // 'ZrFeKClNaFOLi.dat' ! Specify values: dTemperature = 1000 diff --git a/test/daily/TestThermo89.F90 b/test/daily/TestThermo89.F90 index 455b6ff0..de32342d 100644 --- a/test/daily/TestThermo89.F90 +++ b/test/daily/TestThermo89.F90 @@ -16,6 +16,7 @@ ! ---- ---------- --------------------- ! 05/14/2013 M.H.A. Piro Original code ! 11/11/2022 M. Poschmann SUBM Test Case + ! 04/17/2024 A.E.F. Fitzsimmons Naming convention change ! ! Purpose: ! ======== @@ -39,7 +40,7 @@ program TestThermo89 cInputUnitTemperature = 'K' cInputUnitPressure = 'atm' cInputUnitMass = 'moles' - cThermoFileName = DATA_DIRECTORY // 'subm-2sublatticeTest-mixing.dat' + cThermoFileName = DATA_DIRECTORY // 'ZrFeKClNaFOLi.dat' ! Specify values: dTemperature = 1000 diff --git a/test/daily/TestThermo90.F90 b/test/daily/TestThermo90.F90 new file mode 100644 index 00000000..95e077f9 --- /dev/null +++ b/test/daily/TestThermo90.F90 @@ -0,0 +1,86 @@ + + !------------------------------------------------------------------------------------------------------------- + ! + !> \file TestThermo89.F90 + !> \brief SUBM worst case scenario. + !> \author M.H.A. Piro, M. Poschmann + ! + ! DISCLAIMER + ! ========== + ! All of the programming herein is original unless otherwise specified. Details of contributions to the + ! programming are given below. + ! + ! Revisions: + ! ========== + ! Date Programmer Description of change + ! ---- ---------- --------------------- + ! 05/14/2013 M.H.A. Piro Original code + ! 11/11/2022 M. Poschmann SUBM Test Case + ! 04/17/2024 A.E.F Fitzsimmons CsI data bug test + ! 05/06/2024 A.E.F Fitzsimmons Naming convention update + ! + ! Purpose: + ! ======== + !> \details The purpose of this application test is to ensure that Thermochimica computes the correct + !! results of CsI at low pressure. This test is consistent with the test in the tutorial manual. + ! + !------------------------------------------------------------------------------------------------------------- + +program TestThermo90 + + USE ModuleThermoIO + USE ModuleThermo + + implicit none + + real(8) :: gibbscheck + logical :: s1pass + + + ! Specify units: + cInputUnitTemperature = 'C' + cInputUnitPressure = 'atm' + cInputUnitMass = 'moles' + cThermoFileName = DATA_DIRECTORY // 'CsI-Pham.dat' + + ! Specify values: + dTemperature = 400 + dPressure = 1D-5 + + dElementMass(53) = 1D0 ! I + dElementMass(55) = 1D0 ! cs + + + gibbscheck = -4.41869D05 + + ! Parse the ChemSage data-file: + call ParseCSDataFile(cThermoFileName) + + ! Call Thermochimica: + call Thermochimica + + ! Check results: + s1pass = .FALSE. + + ! Check results: + if (INFOThermo == 0) then + if ((DABS((dGibbsEnergySys - (gibbscheck))/(gibbscheck)) < 1D-3)) then + s1pass = .TRUE. + end if + end if + + if (s1pass) then + ! The test passed: + print *, 'TestThermo90: PASS' + ! Reset Thermochimica: + call ResetThermo + call EXIT(0) + else + ! The test failed. + print *, 'TestThermo90: FAIL <---' + ! Reset Thermochimica: + call ResetThermo + call EXIT(1) + end if + +end program TestThermo90